Information card for entry 2300675

Structure parameters

• Common name: 8-hydroxyquinolinium hydrogen maleate
• Formula: C13 H11 N O5
• Calculated formula: C13 H11 N O5
• SMILES: C(=O)(/C=C\C(=O)[O-])O.c1(cccc2c1[nH+]ccc2)O
• Title of publication: The advanced treatment of hydrogen bonding in quantum crystallography
• Authors of publication: Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2021
• Journal volume: 54
• Journal issue: 3
• a: 5.3386 ± 0.0001 Å
• b: 9.9878 ± 0.0002 Å
• c: 22.3493 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1191.68 ± 0.04 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 2 K
• Number of distinct elements: 4
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0193
• Goodness-of-fit parameter for all reflections: 1.5811
• Goodness-of-fit parameter for significantly intense reflections: 1.5811
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.35307 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No