Information card for entry 1508005

Structure parameters

• Formula: C42 H60 Hf2 N2 O2 Si2
• Calculated formula: C42 H60 Hf2 N2 O2 Si2
• SMILES: [Hf]123456789%10(OC%11=N[Hf]%12%13%14%15%16%17%18%19%20(OC%11=N1)[c]1([Si]([c]%11%16[cH]%17[c]%18([cH]%19[cH]%20%11)C(C)(C)C)(C)C)[c]%12([c]%13([c]%14([c]%151C)C)C)C)[c]1([Si]([c]%116[c]7([c]8([c]9([c]%10%11C)C)C)C)(C)C)[cH]2[c]3([cH]4[cH]51)C(C)(C)C
• Title of publication: Dinitrogen cleavage and functionalization by carbon monoxide promoted by a hafnium complex.
• Authors of publication: Knobloch, Donald J.; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 30 - 35
• a: 8.7137 ± 0.0005 Å
• b: 13.6257 ± 0.0008 Å
• c: 17.4952 ± 0.0011 Å
• α: 96.123 ± 0.002°
• β: 92.498 ± 0.002°
• γ: 95.596 ± 0.002°
• Cell volume: 2052.5 ± 0.2 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: 0.045
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No