Information card for entry 7010023

Structure parameters

• Formula: C26 H35 Cl Si Zr
• Calculated formula: C26 H35 Cl Si Zr
• SMILES: [Zr]123456789(Cl)([c]%10([Si](C)(C)[c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)[c]1([c]2([c]3([c]4%10C)C)C)C)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: 9.6955 ± 0.0004 Å
• b: 12.4482 ± 0.0006 Å
• c: 20.4091 ± 0.0009 Å
• α: 90°
• β: 91.194 ± 0.001°
• γ: 90°
• Cell volume: 2462.67 ± 0.19 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No