Information card for entry 2224517

Structure parameters

• Chemical name: Bis(4-hydroxypyridinium) sulfate monohydrate
• Formula: C10 H14 N2 O7 S
• Calculated formula: C10 H14 N2 O7 S
• SMILES: S(=O)(=O)([O-])[O-].Oc1cc[nH+]cc1.Oc1cc[nH+]cc1.O
• Title of publication: Bis(4-hydroxypyridinium) sulfate monohydrate
• Authors of publication: Xu, Ying-Ming; Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3146
• a: 7.1404 ± 0.0002 Å
• b: 19.9797 ± 0.0005 Å
• c: 9.5148 ± 0.0002 Å
• α: 90°
• β: 102.557 ± 0.001°
• γ: 90°
• Cell volume: 1324.94 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes