Information card for entry 4128221

Structure parameters

• Formula: C40 H66 N2 O2 Zr
• Calculated formula: C40 H66 N2 O2 Zr
• SMILES: [Zr]12(Oc3c(cc(cc3C=[N]1CC(C)C)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1C=[N]2CC(C)C)C(C)(C)C)C(C)(C)C)(C)C
• Title of publication: Unexpected Precatalyst σ-Ligand Effects in Phenoxyimine Zr-Catalyzed Ethylene/1-Octene Copolymerizations.
• Authors of publication: Gao, Yanshan; Christianson, Matthew D.; Wang, Yang; Chen, Jiazhen; Marshall, Steve; Klosin, Jerzy; Lohr, Tracy L.; Marks, Tobin J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 19
• Pages of publication: 7822 - 7830
• a: 17.2175 ± 0.0007 Å
• b: 17.2175 ± 0.0007 Å
• c: 41.838 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12402.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No