Information card for entry 2223375

Structure parameters

• Common name: 1,10-phenanthrolinium hydrogen 4,5-dichlorophthalate
• Chemical name: 1,10-Phenanthrolin-1-ium 2-carboxy-4,5-dichlorobenzoate
• Formula: C20 H12 Cl2 N2 O4
• Calculated formula: C20 H12 Cl2 N2 O4
• SMILES: [nH+]1cccc2ccc3cccnc3c12.Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-]
• Title of publication: 1,10-Phenanthrolin-1-ium 2-carboxy-4,5-dichlorobenzoate
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2333
• a: 6.4598 ± 0.0011 Å
• b: 7.3696 ± 0.0012 Å
• c: 18.302 ± 0.003 Å
• α: 90°
• β: 94.978 ± 0.003°
• γ: 90°
• Cell volume: 868 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes