Information card for entry 4107914

Structure parameters

• Formula: C16 H36 Cd4 O34
• Calculated formula: C16 H36 Cd4 O34
• SMILES: C12=C(C(=O)C2=O)O[Cd]([OH2])([OH2])(OC2=C(C(=O)C2=O)O[Cd](OC2=C(C(=O)C2=O)O[Cd](OC2=C(C(=O)C2=O)O[Cd](O1)([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2])([OH2])[OH2].O.O
• Title of publication: Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical Multitopic Ligand To Construct Coordination Assemblies: Experimental and Theoretical Studies
• Authors of publication: Bo Zheng; Hao Dong; Junfeng Bai; Yizhi Li; Shuhua Li; Manfred Scheer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7778 - 7779
• a: 6.9429 ± 0.0009 Å
• b: 16.203 ± 0.002 Å
• c: 16.022 ± 0.002 Å
• α: 90°
• β: 99.525 ± 0.002°
• γ: 90°
• Cell volume: 1777.6 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No