Information card for entry 4074729

Structure parameters

• Formula: C22 H43 O0.5 Si4 Zr
• Calculated formula: C22 H43 O0.5 Si4 Zr
• Title of publication: Carbon‒Hydrogen Bond Activation with a Cyclometalated Zirconocene Hydride: Mechanistic Differences between Arene and Alkane Reductive Elimination
• Authors of publication: Bernskoetter, Wesley H.; Pool, Jaime A.; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1092 - 1100
• a: 11.9803 ± 0.0004 Å
• b: 15.6603 ± 0.0005 Å
• c: 15.3767 ± 0.0006 Å
• α: 90°
• β: 99.467 ± 0.001°
• γ: 90°
• Cell volume: 2845.61 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No