Information card for entry 2237955

Structure parameters

• Chemical name: 4-Methylanilinium 4-hydroxybenzenesulfonate
• Formula: C13 H15 N O4 S
• Calculated formula: C13 H15 N O4 S
• SMILES: c1(ccc(cc1)O)S(=O)(=O)[O-].c1(ccc(cc1)[NH3+])C
• Title of publication: 4-Methylanilinium 4-hydroxybenzenesulfonate
• Authors of publication: Jovita, J. V.; Sathya, S.; Usha, G.; Vasanthi, R.; Sagayaraj, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o725
• a: 11.645 ± 0.0002 Å
• b: 7.167 ± 0.0001 Å
• c: 16.308 ± 0.0003 Å
• α: 90°
• β: 107.654 ± 0.001°
• γ: 90°
• Cell volume: 1296.96 ± 0.04 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: 0.0347
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes