Information card for entry 2206883

Structure parameters

• Common name: 3-carboxyanilinium 5-sulfosalicylate
• Chemical name: 3-carboxyanilinium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C14 H13 N O8 S
• Calculated formula: C14 H13 N O8 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.O=C(O)c1cc([NH3+])ccc1
• Title of publication: 3-Carboxyanilinium 3-carboxy-4-hydroxybenzenesulfonate: the 1:1 proton-transfer compound of 5-sulfosalicylic acid with 3-aminobenzoic acid
• Authors of publication: Graham Smith
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3398 - o3400
• a: 7.3325 ± 0.0014 Å
• b: 31.43 ± 0.005 Å
• c: 6.3749 ± 0.0018 Å
• α: 90°
• β: 97.35 ± 0.02°
• γ: 90°
• Cell volume: 1457.1 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes