Information card for entry 4103715

Structure parameters

• Formula: C18 H30 Br2 O2 Si4 Zr
• Calculated formula: C18 H30 Br2 O2 Si4 Zr
• SMILES: [Zr]123456789(Br)(Br)[c]%10%11[cH]1[c]2([Si](O[Si]([c]17[cH]8[cH]9[c]5([Si](O[Si]%10(C)C)(C)C)[cH]61)(C)C)(C)C)[cH]3[cH]4%11
• 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: 14.9355 ± 0.0013 Å
• b: 14.682 ± 0.003 Å
• c: 24.174 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5300.9 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No