Information card for entry 4514131

Structure parameters

• Common name: Calcium hydrogen maleate
• Formula: C8 H16 Ca O13
• Calculated formula: C8 H16 Ca O13
• 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: 11.724 ± 0.002 Å
• b: 19.637 ± 0.004 Å
• c: 6.3269 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1456.6 ± 0.5 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 12 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.0978
• 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