Information card for entry 7010027

Structure parameters

• Formula: C28 H38 Si Zr
• Calculated formula: C28 H38 Si Zr
• SMILES: [Zr]123456789%10(c%11ccccc%11CC1)[c]1([Si]([c]%116[c]7([c]8([c]9([c]%10%11C)C)C)C)(C)C)[c]2([c]3([c]4([c]51C)C)C)C
• Title of publication: Influence of a [Me2Si] ansa bridge on the barrier to rotation about the Zr‒phenyl bond and on the generation and reactivity of benzyne intermediates: comparison of the structures and reactivity of [Me2Si(C5Me4)2]Zr(Ph)X and Cp*2Zr(Ph)X (X = H, Cl, Ph)
• Authors of publication: Lee, Hyosun; Bridgewater, Brian M.; Parkin, Gerard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 4490
• a: 10.4751 ± 0.001 Å
• b: 13.998 ± 0.0013 Å
• c: 16.784 ± 0.0015 Å
• α: 90°
• β: 100.838 ± 0.002°
• γ: 90°
• Cell volume: 2417.1 ± 0.4 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No