Information card for entry 2228760

Structure parameters

• Chemical name: 4-Hydroxypyridinium-3-sulfonate
• Formula: C5 H5 N O4 S
• Calculated formula: C5 H5 N O4 S
• SMILES: S(=O)(=O)([O-])c1c(O)cc[nH+]c1
• Title of publication: 4-Hydroxypyridinium-3-sulfonate
• Authors of publication: Zhu, Zhi-Biao; Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o11
• a: 6.798 ± 0.0002 Å
• b: 8.7618 ± 0.0003 Å
• c: 10.6797 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 636.11 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes