Information card for entry 7010030

Structure parameters

• Formula: C32 H40 Zr
• Calculated formula: C32 H40 Zr
• SMILES: [Zr]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)(c1ccccc1)c1ccccc1
• 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: 9.3667 ± 0.001 Å
• b: 16.3096 ± 0.0018 Å
• c: 34.803 ± 0.004 Å
• α: 90°
• β: 92.765 ± 0.002°
• γ: 90°
• Cell volume: 5310.6 ± 1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No