Information card for entry 4110693

Structure parameters

• Formula: C46 H84 Li2 N2 O4 Zr
• Calculated formula: C46 H84 Li2 N2 O4 Zr
• SMILES: [Zr]12345([O]6[Li]([CH3]3)([O](CC)CC)[N]1(c1cc(cc(c61)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O](c1c(N2C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C)[Li]4([CH3]5)[O](CC)CC
• Title of publication: C-C Bond-Forming Reductive Elimination from a Zirconium(IV) Redox-Active Ligand Complex
• Authors of publication: Mason R. Haneline; Alan F. Heyduk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8410 - 8411
• a: 9.7146 ± 0.0019 Å
• b: 31.482 ± 0.006 Å
• c: 16.446 ± 0.003 Å
• α: 90°
• β: 97.43 ± 0.03°
• γ: 90°
• Cell volume: 4987.5 ± 1.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No