Information card for entry 4107610

Structure parameters

• Formula: C36 H60 N4 O Zr
• Calculated formula: C36 H60 N4 O Zr
• SMILES: [Zr]12([O]3CCCC3)(N(c3c(N1CC(C)(C)C)cccc3)CC(C)(C)C)N(c1c(N2CC(C)(C)C)cccc1)CC(C)(C)C
• Title of publication: π.-π. Bonding Interactions Generated by Halogen Oxidation of Zirconium(IV) Redox-Active Ligand Complexes
• Authors of publication: Nicole A. Ketterer; Hongjun Fan; Karen J. Blackmore; Xiaofan Yang; Joseph W. Ziller; Mu-Hyun Baik; Alan F. Heyduk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4364 - 4374
• a: 29.745 ± 0.005 Å
• b: 14.043 ± 0.002 Å
• c: 20.461 ± 0.003 Å
• α: 90°
• β: 122.277 ± 0.002°
• γ: 90°
• Cell volume: 7226.1 ± 1.9 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No