Information card for entry 2224079

Structure parameters

• Chemical name: Hydronium 4-oxo-1,4-dihydropyridine-3-sulfonate dihydrate
• Formula: C5 H11 N O7 S
• Calculated formula: C5 H11 N O7 S
• SMILES: S(=O)(=O)([O-])c1c(=O)cc[nH]c1.O.O.[OH3+]
• Title of publication: Hydronium 4-oxo-1,4-dihydropyridine-3-sulfonate dihydrate
• Authors of publication: Zhu, Zhi-Biao; Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2687
• a: 6.661 ± 0.0008 Å
• b: 7.4179 ± 0.001 Å
• c: 10.0514 ± 0.0011 Å
• α: 90.922 ± 0.004°
• β: 94.543 ± 0.003°
• γ: 96.226 ± 0.004°
• Cell volume: 492.01 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes