Information card for entry 4083916

Structure parameters

• Formula: C33 H47 Hf2 N3 O
• Calculated formula: C33 H47 Hf2 N3 O
• SMILES: [cH]12[c]3([c]4([cH]5[c]1(C)[Hf]16782345([c]2([cH]1[c]6([c]7([cH]82)C)C)C)(N[Hf]12345678([c]9([cH]1[c]2([cH]3[c]49C)C)C)([cH]1[c]8([c]7([cH]6[c]51C)C)C)N)N=C=O)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: 9.51 ± 0.005 Å
• b: 20.961 ± 0.005 Å
• c: 16.071 ± 0.005 Å
• α: 90°
• β: 106.194 ± 0.005°
• γ: 90°
• Cell volume: 3076 ± 2 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: 0.0179
• Residual factor for significantly intense reflections: 0.0146
• Weighted residual factors for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.0339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No