Information card for entry 4083918

Structure parameters

• Formula: C39 H56 Hf2 N2 O2
• Calculated formula: C39 H56 Hf2 N2 O2
• SMILES: [c]12([cH]3[c]4([c]5([cH]1[Hf]16782345([c]2([cH]1[c]6([c]7([cH]82)C)C)C)(N[Hf]12345678([c]9([cH]1[c]2([c]3([cH]49)C)C)C)([c]1([cH]5[c]6([c]7([cH]81)C)C)C)N=C=O)OC(=C)C(C)(C)C)C)C)C
• Title of publication: N‒H and N‒C Bond Formation with an N2-Derived Dihafnium μ-Nitrido Complex
• Authors of publication: Semproni, Scott P.; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 14
• Pages of publication: 3727
• a: 9.6695 ± 0.0007 Å
• b: 35.852 ± 0.003 Å
• c: 10.5549 ± 0.0008 Å
• α: 90°
• β: 98.504 ± 0.001°
• γ: 90°
• Cell volume: 3618.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0296
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No