Information card for entry 2206896

Structure parameters

• Chemical name: 5-((1H-1,2,4-triazol-1-yl)methyl)-4-(4-chlorobenzylideneamino)-2H -1,2,4-triazole-3(4H)-thione
• Formula: C12 H10 Cl N7 S
• Calculated formula: C12 H10 Cl N7 S
• SMILES: S=C1N(/N=C/c2ccc(Cl)cc2)C(=NN1)Cn1ncnc1
• Title of publication: 4-(4-Chlorobenzylideneamino)-3-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Xu, Liang-Zhong; Yu, Guan-Ping; Si, Guo-Dong; Shang, Yu-Qing; Li, Wei-Hua; Hou, Bao-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3408 - o3409
• a: 11.09 ± 0.002 Å
• b: 7.4421 ± 0.0015 Å
• c: 17.734 ± 0.004 Å
• α: 90°
• β: 97.693 ± 0.003°
• γ: 90°
• Cell volume: 1450.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes