Information card for entry 2233805

Structure parameters

• Chemical name: 2-(Ammoniomethyl)pyridinium sulfate monohydrate
• Formula: C6 H12 N2 O5 S
• Calculated formula: C6 H12 N2 O5 S
• SMILES: S(=O)(=O)([O-])[O-].[nH+]1ccccc1C[NH3+].O
• Title of publication: 2-(Ammoniomethyl)pyridinium sulfate monohydrate
• Authors of publication: Schutte, M.; Visser, H. G.; Roodt, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o914
• a: 5.2804 ± 0.0001 Å
• b: 6.9458 ± 0.0002 Å
• c: 12.4262 ± 0.0003 Å
• α: 81.392 ± 0.001°
• β: 82.874 ± 0.001°
• γ: 85.193 ± 0.001°
• Cell volume: 446.147 ± 0.019 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes