Information card for entry 4074726

Structure parameters

• Formula: C22 H42 Si4 Zr
• Calculated formula: C22 H42 Si4 Zr
• SMILES: [ZrH]123456789([c]%10([Si](C9)(C)C)[cH]1[c]2([cH]3[cH]4%10)[Si](C)(C)C)[c]1([cH]5[c]6([Si](C)(C)C)[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: 12.4467 ± 0.0016 Å
• b: 13.9013 ± 0.0016 Å
• c: 32.399 ± 0.004 Å
• α: 90°
• β: 91.951 ± 0.004°
• γ: 90°
• Cell volume: 5602.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No