Information card for entry 4336707

Structure parameters

• Formula: C64 H72 Cl6 N6 O14 Zn4
• Calculated formula: C64 H72 Cl6 N6 O14 Zn4
• SMILES: [n]12c3C=[N]4[Zn]56782[N](=Cc1ccc3)c1cc(C(C)(C)C)ccc1[O]7[Zn]1([O]6(c2ccc(C(C)(C)C)cc42)[Zn]23467[N]9c%10c(ccc(C(C)(C)C)c%10)[O]56[Zn]5([O]2c2c([N]4=Cc4[n]3c(C=9)ccc4)cc(C(C)(C)C)cc2)([O]=C(O7)C)[O]=C(O5)C)([O]=C(O8)C)[O]=C(O1)C.O.C(Cl)(Cl)Cl.O.C(Cl)(Cl)Cl
• 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: 14.5599 ± 0.0006 Å
• b: 15.9732 ± 0.0007 Å
• c: 15.5271 ± 0.0016 Å
• α: 90°
• β: 104.473 ± 0.006°
• γ: 90°
• Cell volume: 3496.5 ± 0.4 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections: 0.1676
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No