Information card for entry 4072447

Structure parameters

• Formula: C19 H30 Zr
• Calculated formula: C19 H30 Zr
• SMILES: [Zr]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)([cH]1[cH]5[cH]6[cH]7[cH]81)(C)CC(CC)(CC)CC
• 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: 17.658 ± 0.003 Å
• b: 8.2098 ± 0.0013 Å
• c: 25.878 ± 0.004 Å
• α: 90°
• β: 109.532 ± 0.002°
• γ: 90°
• Cell volume: 3535.6 ± 1 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No