Information card for entry 2224769

Structure parameters

• Chemical name: isopropylaminium 2-carboxy-4,5-dichlorobenzoate
• Formula: C11 H13 Cl2 N O4
• Calculated formula: C11 H13 Cl2 N O4
• SMILES: Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].[NH3+]C(C)C
• Title of publication: Isopropylaminium 2-carboxy-4,5-dichlorobenzoate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o133
• a: 5.8362 ± 0.0007 Å
• b: 21.04 ± 0.002 Å
• c: 10.3641 ± 0.0013 Å
• α: 90°
• β: 95.064 ± 0.012°
• γ: 90°
• Cell volume: 1267.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes