Information card for entry 7110477

Structure parameters

• Formula: C21 H25 O Si Ta
• Calculated formula: C21 H25 O Si Ta
• SMILES: [TaH]123456789(C#[O])[c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)[Si]([c]15[c]6([c]7([c]8([c]91C)C)C)C)(C)C
• Title of publication: The ansa-effect in permethyltantalocene chemistry: a [Me2Si] ansa bridge promotes olefin-insertion and reductive-elimination reactions for [Me2Si(C5Me4)2]Ta(η2-C2H4)H and [Me2Si(C5Me4)2]TaH3
• Authors of publication: Shin, Jun Ho; Parkin, Gerard
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 887
• a: 8.6366 ± 0.0005 Å
• b: 15.9753 ± 0.0009 Å
• c: 14.8619 ± 0.0008 Å
• α: 90°
• β: 100.539 ± 0.001°
• γ: 90°
• Cell volume: 2015.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for all reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0535
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No