Information card for entry 2016774

Structure parameters

• Common name: 2-carboxyanilinium hydrogen 4,5-dichlorophthalate dihydrate
• Chemical name: 2-carboxyanilinium 2-carboxy-4,5-dichlorobenzoate dihydrate
• Formula: C15 H15 Cl2 N O8
• Calculated formula: C15 H15 Cl2 N O8
• SMILES: OC(=O)c1c([NH3+])cccc1.Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].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: 6.7684 ± 0.0005 Å
• b: 6.9561 ± 0.0004 Å
• c: 18.0001 ± 0.0014 Å
• α: 86.525 ± 0.006°
• β: 87.481 ± 0.006°
• γ: 86.19 ± 0.006°
• Cell volume: 843.37 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes