Information card for entry 4107613

Structure parameters

• Formula: C36 H62 Cl0.7 I1.3 N4 O Zr
• Calculated formula: C36 H62 Cl0.7 I1.3 N4 O Zr
• 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: 11.7217 ± 0.001 Å
• b: 17.3104 ± 0.0015 Å
• c: 20.0003 ± 0.0017 Å
• α: 90°
• β: 100.315 ± 0.002°
• γ: 90°
• Cell volume: 3992.6 ± 0.6 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No