Information card for entry 2219219

Structure parameters

• Chemical name: 4-(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)c1cc[nH+]cc1
• Title of publication: 4-(4-Amino-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-3-yl)pyridinium chloride
• Authors of publication: Ren, Xiao-Yan; Jian, Fang-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1792
• a: 7.674 ± 0.0015 Å
• b: 13.374 ± 0.003 Å
• c: 9.965 ± 0.002 Å
• α: 90°
• β: 104.7 ± 0.03°
• γ: 90°
• Cell volume: 989.3 ± 0.4 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: 0.0506
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes