Information card for entry 4102746

Structure parameters

• Formula: C38 H52 Hf2 N2 O2
• Calculated formula: C38 H52 Hf2 N2 O2
• SMILES: [Hf]123456789(OC%10=N[Hf]%11%12%13%14%15%16%17%18(N=C%10O1)([cH]1[c]%15([c]%17([c]%18([c]%161C)C)C)C)[cH]1[c]%14([c]%13([c]%12([c]%111C)C)C)C)([cH]1[c]2([c]8([c]3([c]41C)C)C)C)[cH]1[c]5([c]6([c]9([c]71C)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: 8.5073 ± 0.0011 Å
• b: 10.3194 ± 0.0011 Å
• c: 19.4459 ± 0.0017 Å
• α: 90°
• β: 95.118 ± 0.004°
• γ: 90°
• Cell volume: 1700.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No