Information card for entry 2216076

Structure parameters

• Chemical name: Triaquabis(4-formylbenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium(II) trihydrate
• Formula: C16 H22 Cd O12
• Calculated formula: C16 H22 Cd O12
• SMILES: [Cd]12([OH2])([OH2])([OH2])(OC(=[O]1)c1ccc(cc1)C=O)[O]=C(O2)c1ccc(cc1)C=O.O.O.O
• Title of publication: Triaquabis(4-formylbenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium(II) trihydrate
• Authors of publication: Zhao-Peng Deng; Shan Gao; Li-Hua Huo; Hui Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2818 - m2818
• a: 7.4463 ± 0.0015 Å
• b: 8.8 ± 0.0018 Å
• c: 30.843 ± 0.006 Å
• α: 90°
• β: 90.01 ± 0.03°
• γ: 90°
• Cell volume: 2021.1 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0254
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes