Information card for entry 4514130

Structure parameters

• Common name: Magnesium hydrogen maleate
• Formula: C8 H18 Mg O14
• Calculated formula: C8 H18 Mg O14
• SMILES: C(O)(=O)C=CC(=O)[O-].[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].C(O)(=O)C=CC(=O)[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: 10.192 ± 0.002 Å
• b: 11.756 ± 0.002 Å
• c: 6.6189 ± 0.0013 Å
• α: 90°
• β: 103.66 ± 0.03°
• γ: 90°
• Cell volume: 770.6 ± 0.3 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 12 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0434
• 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