Information card for entry 2016775

Structure parameters

• Common name: 3-carboxyanilinium hydrogen 4,5-dichlorophthalate
• Chemical name: 3-carboxyanilinium 2-carboxy-4,5-dichlorobenzoate
• Formula: C15 H11 Cl2 N O6
• Calculated formula: C15 H11 Cl2 N O6
• SMILES: O=C(O)c1cc([NH3+])ccc1.Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-]
• Title of publication: Two- and three-dimensional hydrogen-bonded structures in the 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid with the isomeric monoaminobenzoic acids
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o532 - o536
• a: 12.9028 ± 0.0007 Å
• b: 7.4091 ± 0.0004 Å
• c: 32.2323 ± 0.0017 Å
• α: 90°
• β: 96.012 ± 0.001°
• γ: 90°
• Cell volume: 3064.4 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes