Information card for entry 4110829

Structure parameters

• Formula: C50 H62 Hf2 N4 O2
• Calculated formula: C50 H62 Hf2 N4 O2
• SMILES: [Hf]123456789([O]=C%10N%11[Hf]%12%13%14%15%16%17%18%19(OC(=N\c%20ccccc%20)/N%10c%10ccccc%10)(N1%11)([c]1([cH]%14[c]%13([c]%12([c]%151C)C)C)C)[c]1([cH]%18[c]%17([c]%16([c]%191C)C)C)C)([c]1([cH]5[c]4([c]3([c]21C)C)C)C)[c]1([c]6([c]7([c]8([cH]91)C)C)C)C
• Title of publication: N-C Bond Formation Promoted by a Hafnocene Dinitrogen Complex: Comparison of Zirconium and Hafnium Congeners
• Authors of publication: Wesley H. Bernskoetter; Andrea V. Olmos; Jaime A. Pool; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 10696 - 10697
• a: 12.4523 ± 0.0008 Å
• b: 14.1355 ± 0.0009 Å
• c: 15.1817 ± 0.0016 Å
• α: 101.742 ± 0.004°
• β: 92.033 ± 0.004°
• γ: 115.88 ± 0.003°
• Cell volume: 2330.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No