Information card for entry 2102636

Structure parameters

• Common name: Magnesium tetraaqua dimethanol dihydrogen phthalate
• Chemical name: Magnesium tetraaqua dimethanol dihydrogen phthalate
• Formula: C18 H26 Mg O14
• Calculated formula: C18 H26 Mg O14
• SMILES: c1(ccccc1C(=O)[O-])C(=O)O.C[OH][Mg]([OH2])([OH2])([OH]C)([OH2])[OH2].c1(c(cccc1)C(=O)[O-])C(=O)O
• Title of publication: Structures of three salts of phthalic acid; variation in crystal packing and geometry of the hydrogen phthalate ion
• Authors of publication: Langkilde, A.; Madsen, D.; Larsen, S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 502 - 511
• a: 9.082 ± 0.001 Å
• b: 7.847 ± 0.0007 Å
• c: 15.197 ± 0.0008 Å
• α: 90°
• β: 96.842 ± 0.005°
• γ: 90°
• Cell volume: 1075.32 ± 0.16 ų
• Cell temperature: 122.4 ± 0.5 K
• Ambient diffraction temperature: 122.4 ± 0.5 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: 0.0711
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes