Information card for entry 2239495

Structure parameters

• Chemical name: 2-Amino-6-methylpyridinium 4-methylbenzenesulfonate
• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[O-].c1(cccc(C)[nH+]1)N
• Title of publication: 2-Amino-6-methylpyridinium 4-methylbenzenesulfonate
• Authors of publication: Babu, K. Syed Suresh; Dhavamurthy, M.; NizamMohideen, M.; Peramaiyan, G.; Mohan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o600 - o601
• a: 7.5343 ± 0.0002 Å
• b: 13.6212 ± 0.0005 Å
• c: 13.9887 ± 0.0005 Å
• α: 106.307 ± 0.002°
• β: 97.946 ± 0.001°
• γ: 92.103 ± 0.002°
• Cell volume: 1360.31 ± 0.08 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: 0.0594
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes