Information card for entry 2204997

Structure parameters

• Common name: 4-aminiumbenzoic acid 5-sulfosalicylate
• Chemical name: 4-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)c1ccc([NH3+])cc1
• Title of publication: The 1:1 proton-transfer compound of 5-sulfosalicylic acid with 4-aminobenzoic acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o313 - o316
• a: 32.264 ± 0.003 Å
• b: 7.6517 ± 0.0007 Å
• c: 12.0672 ± 0.0011 Å
• α: 90°
• β: 95.242 ± 0.002°
• γ: 90°
• Cell volume: 2966.6 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes