Information card for entry 2217004

Structure parameters

• Common name: 3-pyridinyl-4-amino-5-mercapto-1,2,4-triazole
• Chemical name: 4-Amino-3-(4-pyridyl)-1,2,4-triazole-5(4H)-thione
• Formula: C7 H7 N5 S
• Calculated formula: C7 H7 N5 S
• SMILES: S=C1N(C(=NN1)c1ccncc1)N
• Title of publication: 4-Amino-3-(4-pyridyl)-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Zou, Fang; Xuan, Wei-Min; Fang, Xue-Ming; Zhang, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o213 - o213
• a: 7.722 ± 0.006 Å
• b: 14.215 ± 0.011 Å
• c: 15.068 ± 0.012 Å
• α: 90°
• β: 93.432 ± 0.015°
• γ: 90°
• Cell volume: 1651 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes