Information card for entry 2212833

Structure parameters

• Chemical name: (Aminocarbonothioyl)hydrazinium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C8 H11 N3 O6 S2
• Calculated formula: C8 H11 N3 O6 S2
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.C(=S)(N)N[NH3+]
• Title of publication: (Aminocarbonothioyl)hydrazinium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Xie, Zhi-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1568 - o1569
• a: 10.479 ± 0.007 Å
• b: 7.625 ± 0.005 Å
• c: 16.357 ± 0.011 Å
• α: 90°
• β: 102.119 ± 0.011°
• γ: 90°
• Cell volume: 1277.8 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes