Information card for entry 4514128

Structure parameters

• Common name: Potassium hydrogen maleate
• Formula: C4 H3 K O4
• Calculated formula: C4 H3 K O4
• SMILES: C(/C=C\C(=O)[O-])([O-])=O.[K+]
• 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: 4.5071 ± 0.0009 Å
• b: 7.7017 ± 0.0015 Å
• c: 15.921 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 552.66 ± 0.19 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 12 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for all reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No