= (1) V = (12) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections
|
|
- Noel York
- 5 years ago
- Views:
Transcription
1 organic compounds Acta Crystallographica Section E Structure Reports Online ISSN S-Benzylisothiouronium nitrate P. Hemalatha a and V. Veeravazhuthi b * a Department of Physics, PSG College of Technology, Coimbatore , TamilNadu, India, and b Department of Physics, PSG College of Arts and Science, Coimbatore , TamilNadu, India Correspondence vv_vazhuthi@rediffmail.com Received 25 July 2008; accepted 18 August 2008 = (1) V = (12) Å 3 Z =4 Mo K radiation Data collection Bruker SMART APEX CCD areadetector diffractometer Absorption correction: none measured reflections Refinement R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections = 0.30 mm 1 T = 293 (2) K mm 2492 independent reflections 2282 reflections with I > 2(I) R int = parameters H-atom parameters constrained max = 1.08 e Å 3 min = 0.79 e Å 3 Key indicators: single-crystal X-ray study; T = 293 K; mean (C C) = Å; R factor = 0.074; wr factor = 0.229; data-to-parameter ratio = In the crystal structure of the title compound, C 8 H 11 N 2 S + NO 3, cations and anions are linked by intermolecular N HO hydrogen bonds, forming one-dimensional chains along [110]. Related literature For related literature, see: Barker & Powell (1998); Boyd (1989); Hemalatha et al. (2006); Zaccaro et al. (1999); Zyss et al. (1984). Table 1 Hydrogen-bond geometry (Å, ). D HA D H HA DA D HA N1 H1AO (4) 160 N1 H1BO3 i (4) 151 N2 H2AO (5) 164 N2 H2AO (4) 136 N2 H2BO1 ii (4) 152 Symmetry codes: (i) x þ 2; y; z; (ii) x þ 1; y þ 1; z. Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97 and PARST (Nardelli, 1995). Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH2669). Experimental Crystal data C 8 H 11 N 2 S + NO 3 M r = Monoclinic, P2 1 =c a = (4) Å b = (5) Å c = (16) Å References Barker, J. & Powell, H. R. (1998). Acta Cryst. C54, Boyd, G. T. (1989). J. Opt. Soc. Am. B6, Bruker (2001). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Hemalatha, P., Veeravazhuthi, V., Mallika, J., Narayanadass, S. K. & Mangalaraj, D. (2006). Cry. Res. Tec. 41, Nardelli, M. (1995). J. Appl. Cryst. 28, 659. Sheldrick, G. M. (2008). Acta Cryst. A64, Spek, A. L. (2003). J. Appl. Cryst. 36, Zaccaro, J., Lorutet, F. & Ibanez, A. (1999). J. Mater. Chem. 9, Zyss, J., Nicoud, J. F. & Koquillay, M. (1984). J. Chem. Phys. 81, doi: /s Hemalatha and Veeravazhuthi o1805
2 supporting information [doi: /s ] S-Benzylisothiouronium nitrate P. Hemalatha and V. Veeravazhuthi S1. Comment Organic molecular materials have many potential applications in integrated optics, and one of the most attractive applications is diode laser frequency doublers (Boyd, 1989). In the last two decades, extensive research has shown that organic crystals can exhibit nonlinear optical [NLO] efficiencies higher than those of inorganic materials (Zyss et al., 1984 & Zaccaro et al., 1999). Organic nonlinear optical materials are often formed by weak Vander Waals and hydrogen bonds and hence posses high degree of delocalization. Organic materials are molecular materials that offer unique opportunities for fundamental research as well as for technological applications. The title compound (I) is potentially in the above category of materials, therefore we have undertaken its crystal structure determination. The title molecule is shown in Fig. 1. The C N, S C bond lengths and C S C and N C N bond angles are comparable with the similar structure reported earlier (Barker & Powell, 1998). The bond angles for O1 N3 O3 is (4); O1 N3 O2 is (4); O3 N3 O2 is (3), indicating slight deviations in the bond angle from the expected 120 in terms of the sp 2 hybridization. In the title crystal structure, C 8 H 11 N 2 S, NO 3, cations and anions are linked by intermolecular N H O hydrogen bonds to form one-dimensional chains along [110] (Fig. 2). S2. Experimental S-benzylisothiouronium chloride (SBTC) was synthesized as reported earlier (Hemalatha et al., 2006). The solutions of SBTC (5 g m) and potassium nitrate (5 g m) were prepared in water separately. These solutions were mixed together, and then stirred for 1 hr at room temperature. The precipitate was filtered off and washed with triple distilled water and the product was recrystallized from 0.2 M nitric acid. Single crystals were grown by slow evaporation of a solution of the title compound in water. S3. Refinement All H-atoms were refined using a riding-model with d(c H) = 0.93 Å, U iso =1.2U eq (C) for aromatic, 0.97 Å, U iso = 1.2U eq (C) for CH 2 and 0.86Å for N-H with U iso (H) = 1.2U eq (N). sup-1
3 Figure 1 The molecular structure of title compound, showing 30% probability displacement ellipsoids. Figure 2 Part of the crystal structure of (I) showing hydrogen bonds as dashed lines. sup-2
4 S-Benzylisothiouronium nitrate Crystal data C 8 H 11 N 2 S + NO 3 M r = Monoclinic, P2 1 /c Hall symbol: -P 2ybc a = (4) Å b = (5) Å c = (16) Å β = (1) V = (12) Å 3 Z = 4 Data collection Bruker SMART APEXCCD area-detector diffractometer Radiation source: fine-focus sealed tube Graphite monochromator ω scans measured reflections 2492 independent reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = S = reflections 136 parameters 0 restraints Primary atom site location: structure-invariant direct methods F(000) = 480 D x = Mg m 3 Mo Kα radiation, λ = Å Cell parameters from 1296 reflections θ = µ = 0.30 mm 1 T = 293 K Needle, colorless mm 2282 reflections with I > 2σ(I) R int = θ max = 28.0, θ min = 1.7 h = 7 7 k = 10 9 l = Secondary atom site location: difference Fourier map Hydrogen site location: inferred from neighbouring sites H-atom parameters constrained w = 1/[σ 2 (F o2 ) + (0.1605P) P], where P = (F o 2 + 2F c2 )/3 (Δ/σ) max < Δρ max = 1.08 e Å 3 Δρ min = 0.79 e Å 3 Special details Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. Refinement. Refinement of F^2^ against ALL reflections. The weighted R-factor wr and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > σ(f^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R- factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 ) x y z U iso */U eq C (5) (3) (13) (6) H * C (6) (4) (13) (7) H * sup-3
5 C (6) (4) (13) (7) H * C (5) (4) (14) (7) H * C (4) (3) (12) (6) H * C (4) (3) (11) (5) C (5) (4) (12) (7) H7A * H7B * C (4) (3) (10) (5) N (4) (3) (10) (6) H1A * H1B * N (4) (3) (10) (6) H2A * H2B * N (5) (4) (12) (7) O (6) (5) (17) (13) O (6) (5) (14) (10) O (5) (4) (11) (8) S (11) (10) (3) (3) Atomic displacement parameters (Å 2 ) U 11 U 22 U 33 U 12 U 13 U 23 C (13) (12) (15) (10) (11) (11) C (19) (15) (15) (13) (13) (11) C (19) (15) (16) (13) (14) (12) C (14) (14) (19) (10) (13) (13) C (12) (12) (14) (10) (11) (11) C (11) (10) (13) (8) (9) (9) C (16) (13) (15) (11) (12) (11) C (12) (12) (11) (9) (9) (9) N (14) (13) (13) (11) (11) (11) N (14) (12) (13) (10) (11) (10) N (14) (16) (16) (12) (12) (13) O (2) (2) (3) (18) (2) (2) O (19) (3) (18) (19) (15) (19) O (19) (18) (14) (15) (13) (13) S (4) (5) (5) (2) (3) (3) Geometric parameters (Å, º) C1 C (4) C7 H7A C1 C (4) C7 H7B C1 H C8 N (3) C2 C (5) C8 N (3) sup-4
6 C2 H C8 S (3) C3 C (5) N1 H1A C3 H N1 H1B C4 C (4) N2 H2A C4 H N2 H2B C5 C (3) N3 O (4) C5 H N3 O (4) C6 C (4) N3 O (4) C7 S (3) C2 C1 C (3) C6 C7 H7A C2 C1 H S1 C7 H7A C6 C1 H C6 C7 H7B C1 C2 C (3) S1 C7 H7B C1 C2 H H7A C7 H7B C3 C2 H N1 C8 N (2) C4 C3 C (3) N1 C8 S (2) C4 C3 H N2 C8 S (19) C2 C3 H C8 N1 H1A C3 C4 C (3) C8 N1 H1B C3 C4 H H1A N1 H1B C5 C4 H C8 N2 H2A C4 C5 C (3) C8 N2 H2B C4 C5 H H2A N2 H2B C6 C5 H O1 N3 O (4) C1 C6 C (2) O1 N3 O (4) C1 C6 C (2) O3 N3 O (3) C5 C6 C (3) C8 S1 C (12) C6 C7 S (17) C6 C1 C2 C3 0.7 (4) C4 C5 C6 C (2) C1 C2 C3 C4 0.9 (5) C1 C6 C7 S (3) C2 C3 C4 C5 1.0 (5) C5 C6 C7 S (3) C3 C4 C5 C6 0.9 (4) N1 C8 S1 C (3) C2 C1 C6 C5 0.6 (4) N2 C8 S1 C (2) C2 C1 C6 C (2) C6 C7 S1 C (2) C4 C5 C6 C1 0.7 (4) Hydrogen-bond geometry (Å, º) D H A D H H A D A D H A N1 H1A O (4) 160 N1 H1B O3 i (4) 151 N2 H2A O (5) 164 N2 H2A O (4) 136 N2 H2B O1 ii (4) 152 Symmetry codes: (i) x+2, y, z; (ii) x+1, y+1, z. sup-5
Orthorhombic, Pbca a = (3) Å b = (15) Å c = (4) Å V = (9) Å 3. Data collection. Refinement
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 N 0 -(3,4-Dimethylbenzylidene)furan-2- carbohydrazide Yu-Feng Li a and Fang-Fang Jian b * a Microscale Science
More information= (8) V = (8) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 1-(3-Amino-1H-inden-2-yl)ethanone Dong-Yue Hu and Zhi-Rong Qu* Ordered Matter Science Research Center, College
More informationb = (13) Å c = (13) Å = (2) V = (19) Å 3 Z =2 Data collection Refinement
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 b = 12.4861 (13) Å c = 12.9683 (13) Å = 90.748 (2) V = 1051.10 (19) Å 3 Z =2 Mo K radiation = 3.87 mm 1 T = 193
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Poly[tetra-l-cyanido-dipyridinecadmium(II)zinc(II)] Sheng Li,* Kun Tang and Fu-Li Zhang College of Medicine,
More informationData collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 92 parameters
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 1,1 0 -(Butane-1,4-diyl)dipyridinium dibromide dihydrate Ming-Qiang Wu, a Xin Xiao, a Yun-Qian Zhang, a * Sai-Feng
More informationZ =8 Mo K radiation = 0.35 mm 1. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 4-Amino-3-(4-pyridyl)-1,2,4-triazole- 5(4H)-thione Fang Zou, Wei-Min Xuan, Xue-Ming Fang and Hui Zhang* State
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Dichloridotris(trimethylphosphine)- nickel(ii) Ruixia Cao, Qibao Wang and Hongjian Sun* School of Chemistry
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Tetraaquabis(nicotinamide-jN 1 )nickel(ii) bis(2-fluorobenzoate) Tuncer Hökelek, a * Hakan Dal, b Barış
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 = 86.130 (2) = 81.155 (2) = 76.289 (3) V = 699.69 (4) Å 3 Z =2 Mo K radiation = 1.58 mm 1 T = 293 (2) K
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 2-Oxo-1,2-dihydropyrimidin-3-ium di-l- chlorido-bis{dichloridobis[pyrimidin- 2(1H)-one-jN 3 ]cuprate(ii)}
More information2-Methoxy-1-methyl-4-nitro-1H-imidazole
University of Wollongong Research Online Australian Institute for Innovative Materials - Papers Australian Institute for Innovative Materials 2007 2-Methoxy-1-methyl-4-nitro-1H-imidazole Maciej Kubicki
More information(+-)-3-Carboxy-2-(imidazol-3-ium-1-yl)- propanoate
From the SelectedWorks of Kraig A. Wheeler 2009 (+-)-3-Carboxy-2-(imidazol-3-ium-1-yl)- propanoate Sara A. Reeb, Eastern Illinois University Marlesa C. Shields, Eastern Illinois University Kraig A. Wheeler,
More information= (3) V = (4) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = 1.
Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 4,4-Diacetylheptanedinitrile Guo-wei Wang, a Jian Zhang, a Ling-hua Zhuang, b Wen-yuan Wu b and Jin-tang Wang b * a Department of
More informationb = (9) Å c = (7) Å = (1) V = (16) Å 3 Z =4 Data collection Refinement
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 8-Iodoquinolinium triiodide tetrahydrofuran solvate Jung-Ho Son and James D. Hoefelmeyer* Department of Chemistry,
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Bis(3-benzoyl-1,1-di-sec-butylthioureatoj 2 O,S)palladium(II) N. Selvakumaran, a R. Karvembu, a Seik Weng
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Diaquabis[bis(pyrazin-2-yl) sulfide-jn 4 ]- bis(thiocyanato-jn)iron(ii) monohydrate Susanne Wöhlert,* Inke
More informationCIF access. Redetermination of biphenylene at 130K. R. Boese, D. Bläser and R. Latz
CIF access Acta Cryst. (1999). C55, IUC9900067 [ doi:10.1107/s0108270199099163 ] Redetermination of biphenylene at 130K R. Boese, D. Bläser and R. Latz Abstract Biphenylene is one of the key compounds
More informationDiammonium biphenyl-4,4'-disulfonate. Author. Published. Journal Title DOI. Copyright Statement. Downloaded from. Link to published version
Diammonium biphenyl-4,4'-disulfonate Author Smith, Graham, Wermuth, Urs, Healy, Peter Published 2008 Journal Title Acta Crystallographica. Section E: Structure Reports Online DOI https://doi.org/10.1107/s1600536807061995
More informationV = (14) Å 3 Z =8 Cu K radiation. Data collection. Refinement
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 (E)-4-Amino-N-(1,2-dihydropyridin-2-ylidene)benzenesulfonamide nitromethane monosolvate Mostafa M. Ghorab, a Mansour
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 catena-poly[[diaquamanganese(ii)]- l-pyridine-2,4,6-tricarboxylatoj 5 N,O 2,O 6 :O 4,O 40 ] Da-Wei Fu and
More informationelectronic reprint 2-Hydroxy-3-methoxybenzaldehyde (o-vanillin) revisited David Shin and Peter Müller
Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Editors: W.T. A. Harrison, H. Stoeckli-Evans, E. R.T. Tiekink and M. Weil 2-Hydroxy-3-methoxybenzaldehyde (o-vanillin) revisited
More informationExperimental. Crystal data. C 18 H 22 N 4 O 6 M r = Monoclinic, P2=n a = (5) Å b = (4) Å c = (5) Å = 104.
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Ethyl 5-((1E)-1-{(E)-2-[1-(4-ethoxycarbonyl-3-methyl-1,2-oxazol-5-yl)ethylidene]hydrazin-1-ylidene}ethyl)-3- methyl-1,2-oxazole-4-carboxylate
More informationorganic papers 2,6-Diamino-3,5-dinitro-1,4-pyrazine 1-oxide Comment
organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 2,6-Diamino-3,5-dinitro-1,4-pyrazine 1-oxide Richard D. Gilardi a * and Ray J. Butcher b a Laboratory for the Structure
More informationaddenda and errata [N,N 0 -Bis(4-bromobenzylidene)-2,2-dimethylpropane-j Corrigendum Reza Kia, a Hoong-Kun Fun a * and Hadi Kargar b
addenda and errata Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 [N,N 0 -Bis(4-bromobenzylidene)-2,2-dimethylpropane-j 2 N,N 0 ]iodidocopper(i). Corrigendum Reza Kia, a Hoong-Kun
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Propane-1,2-diammonium bis(pyridine- 2,6-dicarboxylato-j 3 O,N,O 0 )nickelate(ii) tetrahydrate Hossein Aghabozorg,
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 A binuclear cobalt(ii) complex of an NO 3 -donor Schiff base derived from 3-carboxylsalicylaldehyde and
More informationorganic papers Malonamide: an orthorhombic polymorph Comment
organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Malonamide: an orthorhombic polymorph Gary S. Nichol and William Clegg* School of Natural Sciences (Chemistry), Bedson
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Chlorido[N 0 -(2-oxidobenzilidene)- acetohydrazide-j 2 O,N 0,O 0 ]copper(ii) dihydrate Farba Bouyagui Tamboura,
More information= 0.09 mm 1 T = 294 (2) K. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 5-(3-Methoxyphenethyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-ol = 0.09 mm 1 T = 294 (2) K Data collection Bruker
More information4-(4-Hydroxymethyl-1H-1,2,3-triazol-1-yl)benzoic acid
University of Malaya From the SelectedWorks of Hairul Anuar Bin Tajuddin 2011 4-(4-Hydroxymethyl-1H-1,2,3-triazol-1-yl)benzoic acid Hairul Anuar Bin Tajuddin, University of Malaya Available at: https://works.bepress.com/hairulanuar_tajuddin/6/
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Aqua(2,9-dimethyl-1,10-phenanthrolinej 2 N,N 0 )diformato-j 2 O,O 0 ;jo-nickel(ii) monohydrate Ping Xia,
More informationorganic papers Acetone (2,6-dichlorobenzoyl)hydrazone: chains of p-stacked hydrogen-bonded dimers Comment Experimental
organic papers Acta Crystallographica Section E Structure Reports Online Acetone (2,6-dichlorobenzoyl)hydrazone: chains of p-stacked hydrogen-bonded dimers ISSN 1600-5368 Solange M. S. V. Wardell, a Marcus
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 (Formato-jO)bis(1,10-phenanthrolinej 2 N,N 0 )copper(ii) formate hexahydrate Wei Xu,* Jian-Li Lin, Hong-Zhen
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Di-l-bromido-bis({bis[2-(2-pyridyl)- ethyl]amine}copper(ii)) bis(perchlorate) Ray J. Butcher,* Yilma Gultneh,
More informationData collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 245 parameters 2 restraints
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Guanidinium phenylarsonate guanidine water (1/1/2) Graham Smith* and Urs D. Wermuth Faculty of Science and Technology,
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Di-l-bromido-bis[benzyl(diethyl ether)- magnesium] Mark A. Nesbit, Danielle L. Gray and Gregory S. Girolami*
More informationSodium 3,5-dinitrobenzoate
metal-organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Helen P. Jones,* Amy L. Gillon and Roger J. Davey Colloids, Crystals and Interfaces Group, School of Chemical
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Bis{tris[3-(2-pyridyl)-1H-pyrazole]- zinc(ii)} dodecamolybdosilicate hexahydrate Xiutang Zhang, a,b * Peihai
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Bis[l-1,4-bis(4,5-dihydro-1H-imidazol- 2-yl)benzene-j 2 N 3 :N 30 ]silver(i) dinitrate dihydrate Hua Sun,
More informationelectronic reprint (2,4,6-Trinitrophenyl)guanidine Graham Smith, Urs D. Wermuth and Jonathan M. White Editors: W. Clegg and D. G.
Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Editors: W. Clegg and D. G. Watson (2,4,6-Trinitrophenyl)guanidine Graham Smith, Urs D. Wermuth and Jonathan M. White Copyright
More informationorganic papers 2-Iodo-4-nitro-N-(trifluoroacetyl)aniline: sheets built from iodo nitro and nitro nitro interactions
organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 2-Iodo-4-nitro-N-(trifluoroacetyl)aniline: sheets built from iodo nitro and nitro nitro interactions Simon J. Garden,
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 b = 8.2387 (7) Å c = 14.7510 (13) Å = 106.1050 (10) V = 1987.5 (3) Å 3 Z =4 Mo K radiation = 2.78 mm 1 T
More informationPrakash S Nayak, B. Narayana, Jerry P. Jasinski, H. S. Yathirajan and Manpreet Kaur
Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 N-(1,3-Benzothiazol-2-yl)acetamide Prakash S Nayak, B. Narayana, Jerry P. Jasinski, H. S. Yathirajan and Manpreet Kaur This open-access
More informationData collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Ethyl 2-(tert-butoxycarbonylamino)-1,3- benzothiazole-6-carboxylate Can Lei, a Xin Fang, a Hai-Yang Yu, a Ming-Dong
More informationRefinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 155 parameters 10 restraints
inorganic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Terbium(III) hydrogendiphosphate(v) tetrahydrate Refinement R[F 2 >2(F 2 )] = 0.011 wr(f 2 ) = 0.034 S = 1.21
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Bis(4,4 0 -bipyridinium) di-l-hydroxidobis[dihydroxido(pyridine-2,6-dicarboxylato)antimonate(iii,v)] octahydrate
More informationData collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 106 parameters 2 restraints
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 2,4-Difluorophenylboronic acid Patricia Rodríguez-Cuamatzi, a Hugo Tlahuext b and Herbert Höpfl b * a Universidad
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Tris(propane-1,2-diamine-j 2 N,N 0 )- nickel(ii) tetracyanidonickelate(ii) Juraj Kuchár and Juraj Černák*
More informationMethyl acetoacetate at 150 K. The crystal structure of methyl acetoacetate, C 5 H 8 O 3, at 150 K contains discrete molecules.
organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Methyl acetoacetate at 150 K Howard A. Shallard-Brown,* David J. Watkin and Andrew R. Cowley Chemical Crystallography
More informationinorganic compounds Chromous hydrazine sulfate
inorganic compounds Acta Crystallographica Section C Crystal Structure Communications ISSN 0108-2701 Chromous hydrazine sulfate Adrian W. Parkins,* Paul D. Prince, Robert A. L. Smith and Jonathan W. Steed
More informationInternational Journal of Innovative Research in Science, Engineering and Technology. (An ISO 3297: 2007 Certified Organization)
ISSN(Online) 2319-8753 ISSN (Print) 2347-6710 (An ISO 3297 2007 Certified Organization) Website www.ijirset.com X-Ray Crystallographic Investigation and Crystal Structure of 6-(2-Hydroxy-4,6- dimethyl-phenyl)-4-(2-methoxy-phenyl)5-
More informationData collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 184 parameters 1 restraint
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 2-(4-Amino-5-thioxo-4,5-dihydro-1H- 1,2,4-triazol-3-ylmethyl)isoindoline-1,3- dione Uzma Yunus, a Mohammad Kalim
More informationZ =4 Mo K radiation = 0.17 mm 1. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 205 parameters
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 The energetic double salt nitroguanidinium nitrate guanidinium nitrate (1/1) Georg Steinhauser, a Margaret-Jane
More information2. Experimental Crystal data
data reports ISSN 2056-9890 Crystal structure of (E)-2-[1-(benzo[d]- [1,3]dioxol-5-yl)ethylidene]-N-methylhydrazine-1-carbothioamide Adriano Bof de Oliveira, a * Christian Näther, b Inke Jess, b Renan
More informationorganic papers 2-[(Dimethylamino)(phenyl)methyl]benzoic acid
organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 2-[(Dimethylamino)(phenyl)methyl]benzoic acid Yvette L. Dann, Andrew R. Cowley and Harry L. Anderson* University
More informationmetal-organic papers Di-l-pyridyl-1:2j 2 N:C 2 ;2:1j 2 N:C 2 -l-tetrahydrofuran-j magnesium(ii)] tetrahydrofuran hemisolvate
metal-organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Di-l-pyridyl-1:2j 2 N:C 2 ;2:1j 2 N:C 2 -l-tetrahydrofuran-j 2 O:O-bis[bromo(tetrahydrofuran)- magnesium(ii)]
More information= mm 1 T = 298 K. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 290 parameters 9 restraints
inorganic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Sr 5 (V IV OF 5 ) 3 F(H 2 O) 3 refined from a non-merohedrally twinned crystal Armel Le Bail, a * Anne-Marie
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 l-oxido-bis[hydridotris(trimethylphosphane-jp)iridium(iii)](ir Ir) bis(tetrafluoridoborate) dihydrate Joseph
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 trans-dichloridobis(3,5-dimethylpyridine-jn)(ethanolato-jo)oxidorhenium(v) Anna Skarżyńska, Anna M. Trzeciak
More informationb = (2) Å c = (3) Å = (10) V = (2) Å 3 Z =2 Data collection Refinement
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Benznidazole José Lamartine Soares-Sobrinho, a Marcílio S. S. Cunha- Filho, b Pedro José Rolim Neto, a Juan J.
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Poly[ethylenediaminium [di-l-aqua-(l 6 - benzene-1,2,4,5-tetracarboxylatoj 10 O 1,O 10 :O 2,O 20 :O 20 :O
More informationSynthetic, Structural, and Mechanistic Aspects of an Amine Activation Process Mediated at a Zwitterionic Pd(II) Center
Synthetic, Structural, and Mechanistic Aspects of an Amine Activation Process Mediated at a Zwitterionic Pd(II) Center Supporting Information Connie C. Lu and Jonas C. Peters* Division of Chemistry and
More informationData collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 (2-Methoxy-1,3-phenylene)diboronic acid Marek Dąbrowski, Sergiusz Luliński* and Janusz Serwatowski Warsaw University
More informationThis is an electronic reprint of the original article. This reprint may differ from the original in pagination and typographic detail.
This is an electronic reprint of the original article. This reprint may differ from the original in pagination and typographic detail. Author(s): Shylin, Sergii I.; Gural skiy, Il ya A.; Haukka, Matti;
More informationorganic compounds Comment
organic compounds Acta Crystallographica Section C Crystal Structure Communications ISSN 0108-2701 4,6-Dimethylthio-1-[3-(4,6-dimethylthio-2H-pyrazolo[3,4-d]- pyrimidin-2-yl)propyl]-1h-pyrazolo[3,4-d]pyrimidine,
More information2-(3-Chloro-4-hydroxylphenyl)-N-(3,4- dimethyoxyphenethyl)acetamide. Author. Published. Journal Title DOI. Copyright Statement.
2-(3-Chloro-4-hydroxylphenyl)-N-(3,4- dimethyoxyphenethyl)acetamide Author Davis, Rohan, Healy, Peter Published 2008 Journal Title Acta Crystallographica. Section E: Structure reports online DOI https://doi.org/10.1107/s1600536808013299
More informationmetal-organic papers Bis[1,1,3,3-tetramethyl-1,3-bis(dichloroacetato)distannoxane]
metal-organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Bis[1,1,3,3-tetramethyl-1,3-bis(dichloroacetato)distannoxane] Mostafa M. Amini, a Shabnam Hossein Abadi, a
More informationorganic compounds 2,4,6-Trimethylphenyl isocyanide
organic compounds Acta Crystallographica Section C Crystal Structure Communications ISSN 0108-2701 Manuel A. Fernandes, Marcus Layh* and Bernard Omondi Molecular Sciences Institute, School of Chemistry,
More information2. Experimental Crystal data
data reports ISSN 2056-9890 Crystal structure of {2-[({2-[(2-aminoethyl)amino]ethyl}imino)methyl]-6-hydroxyphenolato-j 4 N,N 0,N 00,O 1 }(nitratojo)copper(ii) ethanol 0.25-solvate Shabana Noor, a * Sarvendra
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section C Crystal Structure Communications ISSN 0108-2701 [Sm(NO 3 ) 3 (TPTZ)(H 2 O)]2H 2 O [TPTZ is 2,4,6-tris(2-pyridyl)-1,3,5-triazine] Michael G. B. Drew,
More informationData collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 4-(2,3-Dimethylphenyl)piperazin-1-ium chloride monohydrate Data collection Nonius KappaCCD diffractometer Absorption
More informationJimmy U. Franco, Marilyn M. Olmstead and Justin C. Hammons
Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Editors: W. Clegg and D. G. Watson Tetra-μ 2 -acetato-» 8 O:O -bisf[1-(1-adamantyliminiomethyl)-2-naphtholato-»o]rhodium(ii)g 0
More informationSmall Molecule Crystallography Lab Department of Chemistry and Biochemistry University of Oklahoma 101 Stephenson Parkway Norman, OK
Small Molecule Crystallography Lab Department of Chemistry and Biochemistry University of Oklahoma 101 Stephenson Parkway Norman, OK 73019-5251 Sample: KP-XI-cinnamyl-chiral alcohol Lab ID: 12040 User:
More informationExperimental. Crystal data. C 18 H 18 N 2 O 4 S M r = Monoclinic, P2 1 =n a = (3) Å b = (2) Å c = (5) Å = 104.
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 N-(2,3-Dimethylphenyl)-4-hydroxy-2- methyl-2h-1,2-benzothiazine-3- carboxamide 1,1-dioxide Waseeq Ahmad Siddiqui,
More informationelectronic reprint Sr 5 (V IV OF 5 ) 3 F(H 2 O) 3 refined from a non-merohedrally twinned crystal Armel Le Bail, Anne-Marie Mercier and Ina Dix
ISSN 1600-5368 Inorganic compounds Metal-organic compounds Organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Editors: W.T. A. Harrison, J. Simpson and M. Weil Sr
More informationSmall Molecule Crystallography Lab Department of Chemistry and Biochemistry University of Oklahoma 101 Stephenson Parkway Norman, OK
Small Molecule Crystallography Lab Department of Chemistry and Biochemistry University of Oklahoma 101 Stephenson Parkway Norman, OK 73019-5251 Sample: KP-XI-furan-enzymatic alcohol Lab ID: 12042 User:
More informationExperimental. Crystal data. C 17 H 13 N 3 O 3 M r = Monoclinic, P2 1 =c a = (4) Å b = (18) Å c = (9) Å = 103.
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 (E)-1-[(2-Amino-5-nitrophenyl)iminiomethyl]naphthalen-2-olate Abeer Mohamed Farag, a Siang Guan Teoh, a Hasnah
More informationelectronic reprint Masanari Hirahara, Shigeyuki Masaoka and Ken Sakai Crystallography Journals Online is available from journals.iucr.
ISSN 1600-5368 Inorganic compounds Metal-organic compounds Organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Editors: W.T. A. Harrison, J. Simpson and M. Weil Bis(2,2
More informationmetal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 l-cyanido-j 2 C:N-dicyanido-j 2 C-bis(Nethylethylenediamine-j 2 N,N 0 )copper(ii)- copper(i) Peter W. R.
More informationAPPENDIX E. Crystallographic Data for TBA Eu(DO2A)(DPA) Temperature Dependence
APPENDIX E Crystallographic Data for TBA Eu(DO2A)(DPA) Temperature Dependence Temperature Designation CCDC Page 100 K MLC18 761599 E2 200 K MLC17 762705 E17 300 K MLC19 763335 E31 E2 CALIFORNIA INSTITUTE
More informationorganic compounds 2-(3-Nitrophenylaminocarbonyl)- benzoic acid: hydrogen-bonded sheets of R 4 4 (22) rings Comment
organic compounds Acta Crystallographica Section C Crystal Structure Communications ISSN 0108-2701 2-(3-Nitrophenylaminocarbonyl)- benzoic acid: hydrogen-bonded sheets of R 4 4 (22) rings Christopher Glidewell,
More informationA two-dimensional Cd II coordination polymer: poly[diaqua[l 3-5,6-bis(pyridin-2-yl)pyrazine-2,3- dicarboxylato-j 5 O 2 :O 3 :O 3,N 4,N 5 ]cadmium]
research communications ISSN 2056-9890 A two-dimensional Cd II coordination polymer: poly[diaqua[l 3-5,6-bis(pyridin-2-yl)pyrazine-2,3- dicarboxylato-j 5 O 2 :O 3 :O 3,N 4,N 5 ]cadmium] Monserrat Alfonso
More informationTris{2-[(2,6-dimethylphenyl)amino]ethyl}amine
Tris{2-[(2,6-dimethylphenyl)amino]ethyl}amine The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Citation Moroz, Yurii S., Michael K.
More information3-methoxyanilinium 3-carboxy-4-hydroxybenzenesulfonate dihydrate.
3-methoxyanilinium 3-carboxy-4-hydroxybenzenesulfonate dihydrate. Author Smith, Graham, D. Wermuth, Urs, Healy, Peter Published 2006 Journal Title Acta crystallographica. Section E, Structure reports online
More informationelectronic reprint 5,12-Bis(4-tert-butylphenyl)-6,11-diphenylnaphthacene
Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Editors: W. Clegg and D. G. Watson 5,12-Bis(4-tert-butylphenyl)-6,11-diphenylnaphthacene Götz Schuck, Simon Haas, Arno F. Stassen,
More informationData collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 3-Carbamoylquinoxalin-1-ium chloride James K. Harper, a * Gary Strobel b and Atta M. Arif c a University of Central
More informationExperimental. Crystal data. C 10 H 12 N 6 C 2 H 6 O M r = Monoclinic, C2=c a = (19) Å b = (2) Å c = (3) Å = 101.
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 4,4-Dimethyl-3,4-dihydropyrido- [2 0,3 0 :3,4]pyrazolo[1,5-a][1,3,5]triazin-2- amine ethanol monosolvate 1 Anton
More informationelectronic reprint (P)-Tetra-μ 3 -iodido-tetrakis[(cyclohexyldiphenylphosphine-»p)silver(i)] John F. Young and Glenn P. A. Yap
Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Editors: W. Clegg and D. G. Watson (P)-Tetra-μ 3 -iodido-tetrakis[(cyclohexyldiphenylphosphine-»p)silver(i)] John F. Young and Glenn
More informationinorganic compounds Hexagonal ammonium zinc phosphate, (NH 4 )ZnPO 4,at10K
inorganic compounds Acta Crystallographica Section C Crystal Structure Communications ISSN 0108-2701 Hexagonal ammonium zinc phosphate, (NH 4 )ZnPO 4,at10K William T. A. Harrison, a * Alexandre N. Sobolev
More informationTarek Ben Rhaiem* and Habib Boughzala
research communications ISSN 2056-9890 Crystal structure of a new hybrid antimony halidebased compound for possible non-linear optical applications Tarek Ben Rhaiem* and Habib Boughzala Received 31 March
More informationorganic compounds Melaminium acetate acetic acid solvate monohydrate
organic compounds Acta Crystallographica Section C Crystal Structure Communications ISSN 0108-2701 Melaminium acetate acetic acid solvate monohydrate Genivaldo Julio PerpeÂtuo a and Jan Janczak b,c * a
More informationcatena-poly[[[bis(cyclohexyldiphenylphosphine-»p)silver(i)]-μ-cyano-» 2 N:C-silver(I)-μ-cyano-» 2 C:N] dichloromethane solvate]
Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Editors: W. Clegg and D. G. Watson catena-poly[[[bis(cyclohexyldiphenylphosphine-»p)silver(i)]-μ-cyano-» 2 N:C-silver(I)-μ-cyano-»
More informationCALIFORNIA INSTITUTE OF TECHNOLOGY BECKMAN INSTITUTE X-RAY CRYSTALLOGRAPHY LABORATORY
APPENDIX F Crystallographic Data for TBA Tb(DO2A)(F-DPA) CALIFORNIA INSTITUTE OF TECHNOLOGY BECKMAN INSTITUTE X-RAY CRYSTALLOGRAPHY LABORATORY Date 11 January 2010 Crystal Structure Analysis of: MLC23
More informationExperimental. Crystal data
electronic papers Acta Crystallographica Section C Crystal Structure Communications ISSN 0108-2701 catena-poly[fac-trichloromethyltin(iv)-l-[meso-1,2-bis(phenylsulfinyl)ethane-o:o 0 ]] Maria Teresa do
More informationA single crystal investigation of L-tryptophan with Z = 16
1 A single crystal investigation of L-tryptophan with Z = 16 Carl Henrik Görbitz, Karl Wilhelm Törnroos and Graeme Day Supplementary material 1. Figure 1S (below). Overlay of the eight molecules A, B,
More informationZ =4 Mo K radiation = 0.11 mm 1. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 145 parameters
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 5-Amino-1-phenyl-1H-pyrazole-4- carboxylic acid Z =4 Mo K radiation = 0.11 mm 1 Data collection Bruker APEXII
More informationN-[(Diphenylamino)methyl]acetamide
Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Editors: W. Clegg and D. G. Watson N-[(Diphenylamino)methyl]acetamide Ganesan Venkatesa Prabhu, Nagarajan Vembu, Loganathan Muruganandam
More information2. Experimental Crystal data
data reports ISSN 2056-9890 Crystal structure of 5-[bis(methylsulfonyl)methyl]-1,3-dimethyl-5-(methylsulfonyl)pyrimidine-2,4,6(1H,3H,5H)-trione Eyad Mallah, a * Ahmed Al-Sheikh, a Kamal Sweidan, b Wael
More informationData collection. (Sheldrick, 2008a)] T min = 0.191, T max = Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = 1.
inorganic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Tetrayttrium(III) trisulfide disilicate Lukasz A. Koscielski and James A. Ibers* Department of Chemistry, Northwestern
More informationElectronic Supplementary Information (ESI)
Electronic Supplementary Information (ESI) S1 Experimental Section: Materials and methods: All commercially available chemicals were used as supplied without further purification. The Q[5] was synthesized
More information