Information card for entry 2218515

Structure parameters

• Chemical name: 4-Amino-3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C8 H8 N4 S
• Calculated formula: C8 H8 N4 S
• SMILES: S=C1N(C(=NN1)c1ccccc1)N
• Title of publication: 4-Amino-3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Zhao, Yu-Yuan; Xing, Zheng; Dai, Wei; Han, Guang-Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1169
• a: 5.5574 ± 0.0004 Å
• b: 25.2384 ± 0.0003 Å
• c: 6.6327 ± 0.0004 Å
• α: 90°
• β: 104.511 ± 0.001°
• γ: 90°
• Cell volume: 900.62 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes