Information card for entry 2205792

Structure parameters

• Chemical name: 4-Phenyl-5-(1',5'-dimethyl-4'-pyrazolyl)-1,2,4-triazol-3-thione
• Formula: C13 H13 N5 S
• Calculated formula: C13 H13 N5 S
• Title of publication: 3-(1,5-Dimethylpyrazol-4-yl)-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Wen, Li-Rong; Ke, Zi-Qin; Li, Ming; Guo, Wei-Si
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1436 - o1438
• a: 8.363 ± 0.007 Å
• b: 6.898 ± 0.006 Å
• c: 11.524 ± 0.01 Å
• α: 90°
• β: 96.879 ± 0.012°
• γ: 90°
• Cell volume: 660 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes