Information card for entry 4102751

Structure parameters

• Formula: C41 H61 Hf2 N O2 Si2
• Calculated formula: C41 H61 Hf2 N O2 Si2
• SMILES: [HfH]123456789(O[Hf]%10%11%12%13%14%15%16%17%18(N=C=O)[c]%19([Si]([c]%20%14[cH]%15[cH]%16[c]%17([cH]%18%20)C(C)(C)C)(C)C)[c]%10([c]%11([c]%12([c]%13%19C)C)C)C)[c]%10([Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)[cH]1[c]2([cH]3[cH]4%10)C(C)(C)C
• Title of publication: Carbon Monoxide-Induced Dinitrogen Cleavage with Group 4 Metallocenes: Reaction Scope and Coupling to N-H Bond Formation and CO Deoxygenation
• Authors of publication: Donald J. Knobloch; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10553 - 10564
• a: 11.1183 ± 0.0005 Å
• b: 13.6916 ± 0.0006 Å
• c: 16.4937 ± 0.0007 Å
• α: 65.722 ± 0.002°
• β: 84.756 ± 0.002°
• γ: 71.372 ± 0.002°
• Cell volume: 2166.52 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No