Information card for entry 4110830

Structure parameters

• Formula: C57 H67 Hf2 N5 O3
• Calculated formula: C57 H67 Hf2 N5 O3
• SMILES: [Hf]123456789%10([O]=C%11N%12[Hf]%13%14%15%16%17%18%19%20(OC(=N\c%21ccccc%21)/N%11c%11ccccc%11)(N(C(=[O]1)N2%12)c1ccccc1)([c]1([c]%15([cH]%13[c]%14([c]%161C)C)C)C)[cH]1[c]%19([c]%20([c]%17([c]%181C)C)C)C)([c]1([c]6([cH]5[c]4([c]31C)C)C)C)[c]1([c]9([cH]8[c]7([c]%101C)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: 22.6159 ± 0.0016 Å
• b: 22.4276 ± 0.0015 Å
• c: 10.8063 ± 0.0007 Å
• α: 90°
• β: 96.829 ± 0.002°
• γ: 90°
• Cell volume: 5442.3 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No