Information card for entry 2224743

Structure parameters

• Common name: ethylenediaminium 4,5-dichlorophthalate
• Chemical name: Ethane-1,2-diaminium 4,5-dichlorophthalate
• Formula: C10 H12 Cl2 N2 O4
• Calculated formula: C10 H12 Cl2 N2 O4
• SMILES: Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)[O-].[NH3+]CC[NH3+]
• Title of publication: Ethane-1,2-diaminium 4,5-dichlorophthalate
• 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: o235
• a: 12.892 ± 0.001 Å
• b: 8.3881 ± 0.0005 Å
• c: 11.8873 ± 0.0008 Å
• α: 90°
• β: 104.761 ± 0.007°
• γ: 90°
• Cell volume: 1243.06 ± 0.15 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: 0.0309
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes