Information card for entry 4112712

Structure parameters

• Formula: C33.5 H54 Cl2 Si2 Zr
• Calculated formula: C33.5 H54 Cl2 Si2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10%11[Si]([c]%125[c]6([c]7([cH]8[c]9%12C(CC)CC)C(CC)CC)[Si]([c]1%10[cH]2[c]3([cH]4%11)[C@@H](C)C(C)(C)C)(C)C)(C)C.c1(ccccc1)C
• Title of publication: Kinetic Resolution of Chiral α-Olefins Using Optically Active ansa-Zirconocene Polymerization Catalysts
• Authors of publication: Cliff R. Baar; Christopher J. Levy; Endy Y.-J. Min; Lawrence M. Henling; Michael W. Day; John E. Bercaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8216 - 8231
• a: 10.3602 ± 0.0005 Å
• b: 13.1543 ± 0.0007 Å
• c: 14.0843 ± 0.0007 Å
• α: 97.199 ± 0.001°
• β: 104.068 ± 0.001°
• γ: 106.275 ± 0.001°
• Cell volume: 1748.26 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No