Information card for entry 2213690

Structure parameters

• Common name: quinolinium dihydrogen citrate
• Chemical name: quinolinium dihydrogen citrate
• Formula: C15 H15 N O7
• Calculated formula: C15 H15 N O7
• SMILES: OC(CC(=O)[O-])(CC(=O)O)C(=O)O.[nH+]1cccc2ccccc12
• Title of publication: Anhydrous quinolinium dihydrogen citrate
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2890 - o2890
• a: 7.5202 ± 0.0006 Å
• b: 11.9267 ± 0.001 Å
• c: 17.1484 ± 0.0014 Å
• α: 90°
• β: 93.217 ± 0.001°
• γ: 90°
• Cell volume: 1535.6 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes