Information card for entry 4336705

Structure parameters

• Formula: C53 H55 Cd4 N7 O14
• Calculated formula: C53 H53 Cd4 N7 O14
• SMILES: [Cd]1234([O]56[Cd]789%10([N](c%11c6cccc%11)=C(C)c6cccc(C(C)=[N]8c8ccccc8[O]19[Cd]189([O]%11%10[Cd]%10%12%135([N](c5c%11cccc5)=C(C)c5cccc(C(C)=[N]%12c%11ccccc%11[O]21%13)[n]%105)[O]=C(C)O8)[O]=C(C)O9)[n]76)[O]=C(C)O3)[O]=C(C)O4.CN(C)C=O.O
• Title of publication: Uncorrelated Dynamical Processes in Tetranuclear Carboxylate Clusters Studied by Variable-Temperature 1H NMR Spectroscopy.
• Authors of publication: Femke F. B. J. Janssen; Laurens C. J. M. Peters; Paul P. J. Schlebos; Jan M. M. Smits; René de Gelder; Alan E. Rowan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13004 - 13013
• a: 14.39 ± 0.0008 Å
• b: 16.143 ± 0.0009 Å
• c: 23.611 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5484.8 ± 0.8 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections: 1.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No