Information card for entry 4336703

Structure parameters

• Formula: C50 H44 Cl2 N6 O12 Zn4
• Calculated formula: C50 H44 Cl2 N6 O12 Zn4
• SMILES: c1c(Cl)cc2C(C)=[N]3c4ccccc4[O]45[Zn]678([O]9%10c%11ccccc%11[N]%11=C(C)c1[n]2[Zn]349%11([O]12c3ccccc3[N]3=C(C)c4cc(cc9C(C)=[N]%11c%12ccccc%12[O]%126[Zn]6%101([O]=C(O[Zn]523%11%12[n]49)C)OC(=[O]6)C)Cl)[O]=C(O7)C)OC(=[O]8)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: 11.3059 ± 0.0017 Å
• b: 18.656 ± 0.002 Å
• c: 23.199 ± 0.003 Å
• α: 90 ± 0.009°
• β: 90 ± 0.011°
• γ: 90 ± 0.011°
• Cell volume: 4893.2 ± 1.1 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections: 0.1948
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections: 1.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No