Information card for entry 4514127

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: Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations
• Authors of publication: Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
• Journal of publication: Crystal Growth & Design
• Year of publication: 2017
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 3812
• a: 5.3526 ± 0.0011 Å
• b: 10.014 ± 0.002 Å
• c: 22.411 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1201.3 ± 0.4 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 12 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: 0.0449
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9999
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No