Information card for entry 4072450

Structure parameters

• Formula: C20 H31 Cl Zr
• Calculated formula: C20 H31 Cl Zr
• SMILES: [Zr]12345678(Cl)([cH]9[cH]4[cH]3[cH]2[cH]19)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)CC(C)(C)C
• Title of publication: Dialkyl and Methyl-Alkyl Zirconocenes: Synthesis and Characterization of Zirconocene-Alkyls That Model the Polymeryl Chain in Alkene Polymerizations
• Authors of publication: Klamo, Sara B.; Wendt, Ola F.; Henling, Larry M.; Day, Michael W.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 3018
• a: 8.9772 ± 0.0002 Å
• b: 13.5673 ± 0.0004 Å
• c: 17.2242 ± 0.0005 Å
• α: 101.626 ± 0.001°
• β: 104.356 ± 0.001°
• γ: 100.419 ± 0.001°
• Cell volume: 1930.85 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No