Information card for entry 2235295

Structure parameters

• Common name: bis(benzylaminium) 4,5-dichlorophthalate monohydrate
• Chemical name: Bis(benzylaminium) 4,5-dichlorobenzene-1,2-dicarboxylate monohydrate
• Formula: C22 H24 Cl2 N2 O5
• Calculated formula: C22 H24 Cl2 N2 O5
• SMILES: [NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)[O-].O
• Title of publication: Bis(benzylaminium) 4,5-dichlorobenzene-1,2-dicarboxylate monohydrate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1928
• a: 17.3005 ± 0.0016 Å
• b: 10.0084 ± 0.0007 Å
• c: 13.699 ± 0.0012 Å
• α: 90°
• β: 112.641 ± 0.011°
• γ: 90°
• Cell volume: 2189.2 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes