Information card for entry 2205351

Structure parameters

• Chemical name: 3-Benzyl-4-phenyl-1H-1,2,4-triazole-5(4H)-thione
• Formula: C15 H13 N3 S
• Calculated formula: C15 H13 N3 S
• SMILES: S=C1N(C(=NN1)Cc1ccccc1)c1ccccc1
• Title of publication: 3-Benzyl-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fangfang Jian; Zhengshuai Bai; Hailian Xiao; Kai Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o557 - o558
• a: 15.277 ± 0.003 Å
• b: 11.81 ± 0.002 Å
• c: 8.636 ± 0.0017 Å
• α: 90°
• β: 121.79 ± 0.03°
• γ: 90°
• Cell volume: 1324.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes