Information card for entry 4336704

Structure parameters

• Formula: C53 H58 N6 O15 Zn4
• Calculated formula: C52 H54 N6 O14 Zn4
• SMILES: [Zn]1234([O]56[Zn]789([O]%10[Zn]%11%12%13([N](c%14c(cccc%14)[O]17%13)=C(C)c1cccc(C(C)=[N]%12c7ccccc7[O]2[Zn]275([N](c5c6cccc5)=C(C)c5cccc(C(C)=[N]7c6ccccc%106)[n]25)[O]=C(C)O8)[n]%111)[O]=C(C)O3)[O]=C(C)O9)[O]=C(C)O4.CO.CO
• 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: 11.3022 ± 0.0016 Å
• b: 22.274 ± 0.004 Å
• c: 21.923 ± 0.003 Å
• α: 90°
• β: 103.818 ± 0.01°
• γ: 90°
• Cell volume: 5359.3 ± 1.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections: 1.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No