Information card for entry 4103404

Structure parameters

• Formula: C51 H68 Hf2 N2 O6 Si2
• Calculated formula: C51 H68 Hf2 N2 O6 Si2
• SMILES: [Hf]123456789%10%11([O]=C%12C(=[O][Hf]%13%14%15%16%17%18%19%20%21%22(OC(=O)N%12%22)[c]%12([Si]([c]%22%17[cH]%18[c]%21([cH]%19[cH]%20%22)C(C)(C)C)(C)C)[c]%13([c]%14([c]%15([c]%16%12C)C)C)C)N2C(=O)O1)[c]1([Si]([c]26[c]7([c]8([c]9([c]%102C)C)C)C)(C)C)[cH]3[c]%11([cH]4[cH]51)C(C)(C)C.Cc1ccccc1
• Title of publication: Functionalization of Hafnium Oxamidide Complexes Prepared from CO-Induced N2 Cleavage
• Authors of publication: Donald J. Knobloch; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15340 - 15350
• a: 12.0535 ± 0.0004 Å
• b: 12.2029 ± 0.0005 Å
• c: 19.7494 ± 0.0008 Å
• α: 93.492 ± 0.002°
• β: 93.53 ± 0.002°
• γ: 108.196 ± 0.002°
• Cell volume: 2744.54 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No