Information card for entry 1566468

Structure parameters

• Common name: Magnesium bis(hydrogen maleate) hexahydrate
• Formula: C8 H18 Mg O14
• Calculated formula: C8 H18 Mg O14
• SMILES: OC(=O)/C=C\C([O-])=O.OC(=O)/C=C\C([O-])=O.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions
• Authors of publication: Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 286 - 297
• a: 10.195 ± 0.002 Å
• b: 11.759 ± 0.002 Å
• c: 6.6206 ± 0.0013 Å
• α: 90°
• β: 103.67 ± 0.03°
• γ: 90°
• Cell volume: 771.2 ± 0.3 ų
• Cell temperature: 15.15 K
• Ambient diffraction temperature: 14.9 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: 0.0166
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.0291
• Goodness-of-fit parameter for all reflections included in the refinement: 2.5592
• Diffraction radiation wavelength: 0.3532 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No