Information card for entry 2209814

Structure parameters

• Chemical name: 4-(2-Nitrobenzylideneamino)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole- 5(4H)-thione
• Formula: C12 H10 N8 O2 S
• Calculated formula: C12 H10 N8 O2 S
• SMILES: S=C1N(/N=C/c2ccccc2N(=O)=O)C(=NN1)Cn1ncnc1
• Title of publication: 4-(2-Nitrobenzylideneamino)-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: Xiao-Lan Lu; Wen-Zhao Bi; Yu-Qing Shang; Liang-Zhong Xu; Guan-Ping Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3189 - o3190
• a: 11.421 ± 0.002 Å
• b: 8.107 ± 0.0014 Å
• c: 16.446 ± 0.003 Å
• α: 90°
• β: 105.345 ± 0.003°
• γ: 90°
• Cell volume: 1468.5 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes