Information card for entry 2311521

Structure parameters

• Chemical name: chloranilic acid‒2-carboxyquinoline (1/2) dihydrate
• Formula: C26 H20 Cl2 N2 O10
• Calculated formula: C26 H20 Cl2 N2 O10
• SMILES: C1(=O)C(=C(C(=O)C(=C1O)Cl)O)Cl.C(=O)(c1ccc2ccccc2[nH+]1)[O-].O=C([O-])c1ccc2ccccc2[nH+]1.O.O
• Title of publication: Crystal structures of two 1:2 dihydrate compounds of chloranilic acid with 2-carb-oxy-pyridine and 2-carb-oxy-quinoline.
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1840 - 1844
• a: 4.4745 ± 0.0002 Å
• b: 10.5448 ± 0.0008 Å
• c: 13.6111 ± 0.0006 Å
• α: 96.652 ± 0.004°
• β: 94.109 ± 0.003°
• γ: 99.009 ± 0.004°
• Cell volume: 627.37 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No