Information card for entry 4102747

Structure parameters

• Formula: C37 H52 Hf2 N2 O
• Calculated formula: C37 H52 Hf2 N2 O
• SMILES: [Hf]123456789(N[Hf]%10%11%12%13%14%15%16%17(C[c]%182[c]3([c]4([c]5([cH]1%18)C)C)C)([cH]1[c]%10([c]%11([c]%12([c]%131C)C)C)C)[cH]1[c]%14([c]%15([c]%16([c]%171C)C)C)C)(N=C=O)[cH]1[c]9([c]8([c]7([c]61C)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: 32.636 ± 0.0013 Å
• b: 9.5086 ± 0.0004 Å
• c: 21.5096 ± 0.001 Å
• α: 90°
• β: 97.426 ± 0.002°
• γ: 90°
• Cell volume: 6618.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No