Information card for entry 4102748

Structure parameters

• Formula: C37 H54 Hf2 N2 O
• Calculated formula: C37 H54 Hf2 N2 O
• SMILES: [Hf]12345678(N=C=O)(N[HfH]9%10%11%12%13%14%15%16([cH]%17[c]9([c]%10([c]%11([c]%12%17C)C)C)C)[cH]9[c]%16([c]%15([c]%14([c]%139C)C)C)C)([cH]9[c]4([c]3([c]2([c]19C)C)C)C)[cH]1[c]5([c]6([c]7([c]81C)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: 9.2673 ± 0.0007 Å
• b: 41.759 ± 0.003 Å
• c: 9.3478 ± 0.0007 Å
• α: 90°
• β: 110.989 ± 0.004°
• γ: 90°
• Cell volume: 3377.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No