Information card for entry 4083917

Structure parameters

• Formula: C41 H61 Hf2 N3 O3
• Calculated formula: C41 H61 Hf2 N3 O3
• 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]8[c]7([c]6([cH]51)C)C)C)N=C=O)OC(=C)N(C)C)C)C)C.C1COCC1
• 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: 19.8375 ± 0.0007 Å
• b: 11.5386 ± 0.0004 Å
• c: 18.1581 ± 0.0007 Å
• α: 90°
• β: 95.532 ± 0.001°
• γ: 90°
• Cell volume: 4137 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.759
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No