Information card for entry 2213888

Structure parameters

• Chemical name: 4-(Hydrazinecarbonyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Formula: C13 H15 N3 O8 S
• Calculated formula: C13 H15 N3 O8 S
• SMILES: c1(cc[nH+]cc1)C(=O)NN.c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.O
• Title of publication: 4-(Hydrazinecarbonyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Authors of publication: Xie, Zhi-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2956 - o2956
• a: 13.7628 ± 0.0008 Å
• b: 13.0656 ± 0.0008 Å
• c: 16.9752 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3052.5 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes