Information card for entry 4114000

Structure parameters

• Formula: C44 H36 B F15 O Zr
• Calculated formula: C44 H36 B F15 O Zr
• SMILES: [Zr]12345678(Oc9c(cc(cc9C(C)(C)C)C)C(C)(C)C)([cH]9[cH]1[cH]4[cH]3[cH]29)[cH]1[cH]6[cH]7[cH]8[cH]51.Fc1c(c(F)c(F)c(F)c1F)[B-](C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Bulky Aluminum Alkyl Scavengers in Olefin Polymerization with Group 4 Catalysts
• Authors of publication: Russell A. Stapleton; Brandon R. Galan; Scott Collins; Richard S. Simons; Jered C. Garrison; Wiley J. Youngs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9246 - 9247
• a: 10.9075 ± 0.0005 Å
• b: 30.7926 ± 0.0015 Å
• c: 11.7696 ± 0.0006 Å
• α: 90°
• β: 97.804 ± 0.001°
• γ: 90°
• Cell volume: 3916.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No