Information card for entry 4074727

Structure parameters

• Formula: C22 H40 Si4 Zr
• Calculated formula: C22 H40 Si4 Zr
• SMILES: [Zr]123456789%10([c]%11([cH]1[cH]2[c]3([Si](C)(C)C9)[cH]4%11)[Si](C)(C)C)[c]1([Si](C%10)(C)C)[cH]5[c]6([cH]7[cH]81)[Si](C)(C)C
• 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: 29.984 ± 0.007 Å
• b: 9.152 ± 0.002 Å
• c: 20.813 ± 0.005 Å
• α: 90°
• β: 108.594 ± 0.005°
• γ: 90°
• Cell volume: 5413 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No