Information card for entry 7010028

Structure parameters

• Formula: C30 H40 N2 Si Zr
• Calculated formula: C30 H40 N2 Si Zr
• SMILES: [Zr]123456789%10%11([N](C(=C)c%12c%10cccc%12)=C(N1)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)[Si]([c]16[c]7([c]%11([c]8([c]91C)C)C)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: 9.4411 ± 0.0005 Å
• b: 10.2964 ± 0.0006 Å
• c: 14.6641 ± 0.0008 Å
• α: 83.578 ± 0.001°
• β: 78.987 ± 0.001°
• γ: 74.495 ± 0.001°
• Cell volume: 1345.53 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No