Information card for entry 2205056

Structure parameters

• Chemical name: 4-Phenyl-3-[(1H-1,2,4-triazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
• Formula: C11 H10 N6 S
• Calculated formula: C11 H10 N6 S
• SMILES: S=C1N(c2ccccc2)C(=NN1)Cn1ncnc1
• Title of publication: 4-Phenyl-3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-5-thione
• Authors of publication: Fangfang Jian; Zhengshuai Bai; Kai Li; Hailian Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o393 - o395
• a: 9.001 ± 0.0018 Å
• b: 9.551 ± 0.0019 Å
• c: 14.251 ± 0.003 Å
• α: 90°
• β: 102.94 ± 0.03°
• γ: 90°
• Cell volume: 1194 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes