Information card for entry 2206166

Structure parameters

• Chemical name: 3-N-Methyl-1H-1,2,4-triazole-4-amino-5-mercapto-1,2,4-triazole
• Formula: C5 H7 N7 S
• Calculated formula: C5 H7 N7 S
• SMILES: S=C1N(N)C(=NN1)Cn1ncnc1
• Title of publication: 4-Amino-3-(1,2,4-triazol-1-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Xu, Liang-Zhong; Yu, Guan-Ping; Xu, Feng-Ling; Li, Wei-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2061 - o2062
• a: 11.5192 ± 0.0018 Å
• b: 7.3222 ± 0.0011 Å
• c: 20.048 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1691 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes