Information card for entry 2222957

Structure parameters

• Common name: 4-chloroanilinium hydrogen 4,5-dichlorophthalate
• Chemical name: 4-Chloroanilinium 2-carboxy-4,5-dichlorobenzoate
• Formula: C14 H10 Cl3 N O4
• Calculated formula: C14 H10 Cl3 N O4
• SMILES: Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].Clc1ccc([NH3+])cc1
• Title of publication: 4-Chloroanilinium 2-carboxy-4,5-dichlorobenzoate
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2111
• a: 12.8171 ± 0.0008 Å
• b: 7.5954 ± 0.0003 Å
• c: 16.0909 ± 0.0006 Å
• α: 90°
• β: 109.815 ± 0.005°
• γ: 90°
• Cell volume: 1473.72 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes