Information card for entry 2238889

Structure parameters

• Chemical name: 2,9-Dimethyl-1,10-phenanthrolin-1-ium 2,4,5-tricarboxybenzoate monohydrate
• Formula: C24 H20 N2 O9
• Calculated formula: C24 H20 N2 O9
• SMILES: O=C(O)c1c(cc(c(c1)C(=O)O)C(=O)O)C(=O)[O-].O.[nH+]1c(ccc2ccc3ccc(nc3c12)C)C
• Title of publication: 2,9-Dimethyl-1,10-phenanthrolin-1-ium 2,4,5-tricarboxybenzoate monohydrate
• Authors of publication: Zhong, Kai-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1782 - o1783
• a: 7.1135 ± 0.0008 Å
• b: 19.4512 ± 0.0011 Å
• c: 30.8 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4261.7 ± 0.6 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1489
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2192
• Weighted residual factors for all reflections included in the refinement: 0.2719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No