Information card for entry 2234061

Structure parameters

• Chemical name: 3-Carboxyquinolin-1-ium-2-carboxylate monohydrate
• Formula: C11 H9 N O5
• Calculated formula: C11 H9 N O5
• SMILES: C(=O)(c1c(C(=O)O)cc2c(cccc2)[nH+]1)[O-].O
• Title of publication: 3-Carboxyquinolin-1-ium-2-carboxylate monohydrate
• Authors of publication: Wang, Xing; Liu, Chun-Bo; Yan, Yong-Sheng; Wang, Shen-Tang; Zhang, Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o829
• a: 7.5424 ± 0.0015 Å
• b: 14.422 ± 0.003 Å
• c: 9.755 ± 0.002 Å
• α: 90°
• β: 108.17 ± 0.03°
• γ: 90°
• Cell volume: 1008.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes