Information card for entry 2016486

Structure parameters

• Common name: 2-carboxyquinolinium hydrogen 4,5-dichlorophthalate quinaldic acid monohydrate
• Chemical name: 2-carboxyquinolinium 2-carboxy-4,5-dichlorobenzoate quinolinium 2-carboxylate monohydrate
• Formula: C28 H20 Cl2 N2 O9
• Calculated formula: C28 H20 Cl2 N2 O9
• SMILES: OC(=O)c1[nH+]c2ccccc2cc1.[O-]C(=O)c1[nH+]c2ccccc2cc1.Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].O
• Title of publication: One-dimensional hydrogen-bonded structures in the 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid with 8-hydroxyquinoline, 8-aminoquinoline and quinoline-2-carboxylic acid (quinaldic acid)
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o180 - o183
• a: 7.1893 ± 0.0009 Å
• b: 10.1172 ± 0.0013 Å
• c: 19.52 ± 0.003 Å
• α: 87.558 ± 0.002°
• β: 88.577 ± 0.002°
• γ: 83.996 ± 0.002°
• Cell volume: 1410.4 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes