Information card for entry 2235453

Structure parameters

• Chemical name: 4-[(2-Bromobenzylidene)amino]-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazole- 5(4<i>H</i>)-thione
• Formula: C14 H10 Br N5 S
• Calculated formula: C14 H10 Br N5 S
• SMILES: Brc1c(/C=N/N2C(=NNC2=S)c2ccncc2)cccc1
• Title of publication: 4-[(2-Bromobenzylidene)amino]-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Gao, Wei; Li, Xian; Wang, Xin-Ling; Yang, Jing; Wu, Xue-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1996
• a: 10.406 ± 0.003 Å
• b: 17.299 ± 0.005 Å
• c: 15.858 ± 0.004 Å
• α: 90°
• β: 103.719 ± 0.005°
• γ: 90°
• Cell volume: 2773.2 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes