Information card for entry 2223523

Structure parameters

• Chemical name: Isonicotinium hydrogen sulfate
• Formula: C6 H7 N O6 S
• Calculated formula: C6 H7 N O6 S
• SMILES: S(=O)(=O)([O-])O.OC(=O)c1cc[nH+]cc1
• Title of publication: Isonicotinium hydrogen sulfate
• Authors of publication: Chen, Li-Zhuang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2349
• a: 8.3816 ± 0.0017 Å
• b: 11.439 ± 0.002 Å
• c: 9.4057 ± 0.0019 Å
• α: 90°
• β: 109.12 ± 0.03°
• γ: 90°
• Cell volume: 852 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes