Information card for entry 1508006

Structure parameters

• Formula: C41 H60 Hf2 N2 O Si2
• Calculated formula: C41 H60 Hf2 N2 O Si2
• SMILES: [Hf]123456789(N[Hf]%10%11%12%13%14%15%16%17%18%19[c]%20([Si]([c]%21%14[c]%15([c]%16([c]%17([c]%18%21C)C)C)C)(C)C)[cH]%10[c]%11([cH]%12[cH]%13%20)C(C)(C%19)C)(N=C=O)[c]%10([Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)[cH]1[c]2([cH]3[cH]4%10)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: 10.7033 ± 0.0006 Å
• b: 13.8345 ± 0.0007 Å
• c: 14.9713 ± 0.0008 Å
• α: 91.954 ± 0.003°
• β: 104.98 ± 0.003°
• γ: 109.366 ± 0.002°
• Cell volume: 2002.83 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No