Information card for entry 1545386

Structure parameters

• Chemical name: 4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C14 H15 N O6 S
• Calculated formula: C14 H15 N O6 S
• SMILES: c1(ccc(cc1)C)[NH3+].c1(ccc(c(c1)C(=O)O)O)S(=O)(=O)[O-]
• Title of publication: 4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Kalaiyarasi, S.; Suresh, S.; Akilan, R.; Kumar, R. Mohan; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170254
• a: 9.5114 ± 0.0008 Å
• b: 12.308 ± 0.0011 Å
• c: 12.5537 ± 0.0011 Å
• α: 90°
• β: 98.962 ± 0.003°
• γ: 90°
• Cell volume: 1451.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes