Information card for entry 2235525

Structure parameters

• Chemical name: 4-Cyanopyridinium hydrogen sulfate
• Formula: C6 H6 N2 O4 S
• Calculated formula: C6 H6 N2 O4 S
• SMILES: S(=O)(=O)([O-])O.[nH+]1ccc(cc1)C#N
• Title of publication: 4-Cyanopyridinium hydrogen sulfate
• Authors of publication: Wang, Ying-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2176
• a: 14.2959 ± 0.0012 Å
• b: 7.8817 ± 0.0008 Å
• c: 14.428 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes