Information card for entry 2203840

Structure parameters

• Chemical name: Hexaaquamagnesium(II) benzene-1,3-dioxyacetate trihydrate
• Formula: C10 H26 Mg O15
• Calculated formula: C10 H26 Mg O15
• SMILES: [Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O=C([O-])COc1cccc(OCC(=O)[O-])c1.O.O.O
• Title of publication: Hexaaquamagnesium(II) benzene-1,3-dioxyacetate trihydrate
• Authors of publication: Gao, Shan; Huo, Li-Hua; Dong, Yu; Liu, Ji-Wei; Zhao, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m845 - m847
• a: 6.134 ± 0.001 Å
• b: 26.02 ± 0.005 Å
• c: 12.028 ± 0.002 Å
• α: 90°
• β: 102.64 ± 0.03°
• γ: 90°
• Cell volume: 1873.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes