Information card for entry 4103714

Structure parameters

• Formula: C14 H20 Br2 O Si2 Zr
• Calculated formula: C14 H20 Br2 O Si2 Zr
• SMILES: [Zr]123456789(Br)(Br)[c]%10([Si](O[Si]([c]%115[cH]6[cH]7[cH]8[cH]9%11)(C)C)(C)C)[cH]1[cH]2[cH]3[cH]4%10
• Title of publication: Solid-State 91Zr NMR Spectroscopy Studies of Zirconocene Olefin Polymerization Catalyst Precursors
• Authors of publication: Aaron J. Rossini; Ivan Hung; Samuel A. Johnson; Carla Slebodnick; Mike Mensch; Paul A. Deck; Robert W. Schurko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 18301 - 18317
• a: 13.5792 ± 0.0005 Å
• b: 8.5955 ± 0.0003 Å
• c: 15.3894 ± 0.0005 Å
• α: 90°
• β: 96.587 ± 0.003°
• γ: 90°
• Cell volume: 1784.39 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No