Information card for entry 2240815

Structure parameters

• Common name: 3,4-Dichloroanilinium hydrogen phthalate
• Chemical name: 3,4-Dichloroanilinium 2-carboxybenzoate
• Formula: C14 H11 Cl2 N O4
• Calculated formula: C14 H11 Cl2 N O4
• SMILES: O=C(O)c1c(cccc1)C(=O)[O-].Clc1cc([NH3+])ccc1Cl
• Title of publication: Crystal structure of 3,4-dichloroanilinium hydrogen phthalate
• Authors of publication: Shahid, Muhammad; Tahir, Muhammad Nawaz; Salim, Muhammad; Munawar, Munawar Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o446
• a: 29.694 ± 0.005 Å
• b: 7.7536 ± 0.0013 Å
• c: 13.125 ± 0.002 Å
• α: 90°
• β: 98.673 ± 0.012°
• γ: 90°
• Cell volume: 2987.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes