Information card for entry 2211311

Structure parameters

• Chemical name: Triaquacadmium(II)bis(4-formylbenzoateto-κ^2^O,O') tetrahydrate
• Formula: C16 H23 Cd O12.5
• Calculated formula: C16 H23 Cd O12.5
• SMILES: [Cd]12([O]=C(O1)c1ccc(C=O)cc1)(OC(=[O]2)c1ccc(cc1)C=O)([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Triaquabis(4-formylbenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium(II) 3.5-hydrate
• Authors of publication: Deng, Zhao-Peng; Gao, Shan; Huo, Li-Hua; Zhao, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3362 - m3364
• a: 32.746 ± 0.007 Å
• b: 5.9269 ± 0.0012 Å
• c: 22.238 ± 0.004 Å
• α: 90°
• β: 95.1 ± 0.03°
• γ: 90°
• Cell volume: 4298.9 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes