Information card for entry 2238671

Structure parameters

• Common name: 4-methoxyanilinium hydrogen 4,5-dichlorophthalate
• Chemical name: 4-Methoxyanilinium 2-carboxy-4,5-dichlorobenzoate
• Formula: C15 H13 Cl2 N O5
• Calculated formula: C15 H13 Cl2 N O5
• SMILES: Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)O.O(c1ccc([NH3+])cc1)C
• Title of publication: 4-Methoxyanilinium 2-carboxy-4,5-dichlorobenzoate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1546
• a: 7.5319 ± 0.0008 Å
• b: 12.9302 ± 0.0014 Å
• c: 32.3268 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3148.3 ± 0.5 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.423
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No