Information card for entry 4336708

Structure parameters

• Formula: C32 H40 N6 O9 Zn2
• Calculated formula: C26 H26 N4 O7 Zn2
• SMILES: [Zn]12345([O]6[Zn]7([O]=C(C)O7)([O]4c4ccccc4[N]1=Cc1cccc(C=[N]3c3ccccc36)[n]21)[O]=C(C)O5)[O]=CN(C)C
• 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: 8.8503 ± 0.0005 Å
• b: 24.955 ± 0.003 Å
• c: 15.6176 ± 0.0019 Å
• α: 90°
• β: 92.139 ± 0.007°
• γ: 90°
• Cell volume: 3446.9 ± 0.6 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• 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: 0.1655
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections: 0.2305
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No