Information card for entry 2209105

Structure parameters

• Common name: 3-methoxyanilinium 5-sulfosalicylate dihydrate
• Chemical name: 3-methoxyanilinium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
• Formula: C14 H19 N O9 S
• Calculated formula: C14 H19 N O9 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.O(c1cc([NH3+])ccc1)C.O.O
• Title of publication: 3-Methoxyanilinium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2313 - o2315
• a: 7.1911 ± 0.0006 Å
• b: 12.1574 ± 0.0012 Å
• c: 18.7595 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1640.1 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes