Information card for entry 4508106

Structure parameters

• Formula: C18 H18 Mg O16
• Calculated formula: C18 H18 Mg O16
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O[Mg]([OH2])(OC(c1cc(cc(c1)C(=O)O)C(=O)O)=O)([OH2])([OH2])[OH2]
• Title of publication: Control of the Crystallization Process and Structure Dimensionality of Mg‒Benzene‒1,3,5-Tricarboxylates by Tuning Solvent Composition
• Authors of publication: Mazaj, Matjaž; Birsa Čelič, Tadeja; Mali, Gregor; Rangus, Mojca; Kaučič, Venčeslav; Zabukovec Logar, Nataša
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3825
• a: 5.1286 ± 0.0001 Å
• b: 12.9832 ± 0.0004 Å
• c: 15.1717 ± 0.0004 Å
• α: 90°
• β: 97.17 ± 0.05°
• γ: 90°
• Cell volume: 1002.32 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No