Information card for entry 2229105

Structure parameters

• Chemical name: 4-Methoxyquinolinium-2-carboxylate dihydrate
• Formula: C11 H13 N O5
• Calculated formula: C11 H13 N O5
• SMILES: O=C([O-])c1[nH+]c2c(c(OC)c1)cccc2.O.O
• Title of publication: 4-Methoxyquinolinium-2-carboxylate dihydrate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o435 - o436
• a: 5.7674 ± 0.0011 Å
• b: 21.196 ± 0.004 Å
• c: 10.0993 ± 0.0015 Å
• α: 90°
• β: 115.978 ± 0.008°
• γ: 90°
• Cell volume: 1109.9 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.086
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes