Information card for entry 2216874

Structure parameters

• Chemical name: 3-(4-Amino-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-3-yl)pyridinium chloride
• Formula: C7 H8 Cl N5 S
• Calculated formula: C7 H8 Cl N5 S
• SMILES: [Cl-].S=C1N(N)C(=NN1)c1ccc[nH+]c1
• Title of publication: 3-(4-Amino-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-3-yl)pyridinium chloride
• Authors of publication: Guang-Qiang Zhao; Zhi-Fang Pan; Xue-Xi Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o138 - o138
• a: 7.229 ± 0.0014 Å
• b: 12.922 ± 0.003 Å
• c: 11.253 ± 0.004 Å
• α: 90°
• β: 114.9 ± 0.02°
• γ: 90°
• Cell volume: 953.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes