Information card for entry 2016776

Structure parameters

• Common name: 4-carboxyanilinium hydrogen 4,5-dichlorophthalate
• Chemical name: 4-carboxyanilinium 2-carboxy-4,5-dichlorobenzoate
• Formula: C15 H11 Cl2 N O6
• Calculated formula: C15 H11 Cl2 N O6
• SMILES: OC(=O)c1ccc([NH3+])cc1.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: 12.8552 ± 0.0012 Å
• b: 7.5003 ± 0.0007 Å
• c: 31.932 ± 0.003 Å
• α: 90°
• β: 94.785 ± 0.002°
• γ: 90°
• Cell volume: 3068.1 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.498
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes