Information card for entry 2231437

Structure parameters

• Common name: <i>t</i>-butylaminium hydrogen 4,5-dichlorophthalate
• Chemical name: <i>tert</i>-Butylaminium 2-carboxy-4,5-dichlorobenzoate
• Formula: C12 H15 Cl2 N O4
• Calculated formula: C12 H15 Cl2 N O4
• SMILES: Clc1c(Cl)cc(c(c1)C(=O)[O-])C(=O)O.[NH3+]C(C)(C)C
• Title of publication: <i>tert</i>-Butylaminium 2-carboxy-4,5-dichlorobenzoate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2461
• a: 6.1778 ± 0.0002 Å
• b: 12.7158 ± 0.0004 Å
• c: 17.7125 ± 0.0007 Å
• α: 90°
• β: 96.784 ± 0.004°
• γ: 90°
• Cell volume: 1381.68 ± 0.08 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: 0.0408
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes