Information card for entry 2016484

Structure parameters

• Common name: 8-hydroxyquinolinium hydrogen 4,5-dichlorophthalate
• Chemical name: 8-hydroxyquinolinium 2-carboxy-4,5-dichlorobenzoate
• Formula: C17 H11 Cl2 N O5
• Calculated formula: C17 H11 Cl2 N O5
• SMILES: Oc1cccc2ccc[nH+]c12.Clc1cc(c(cc1Cl)C(=O)O)C(=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: 6.8915 ± 0.0003 Å
• b: 7.2887 ± 0.0002 Å
• c: 30.8009 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.13 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes