Information card for entry 4072448

Structure parameters

• Formula: C25 H42 Zr
• Calculated formula: C25 H42 Zr
• SMILES: [Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)(CC(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: 9.7467 ± 0.0004 Å
• b: 25.9839 ± 0.0012 Å
• c: 10.2031 ± 0.0005 Å
• α: 90°
• β: 116.671 ± 0.001°
• γ: 90°
• Cell volume: 2309.07 ± 0.18 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 3
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 2.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No