Information card for entry 1508004

Structure parameters

• Formula: C40 H60 Hf2 N2 Si2
• Calculated formula: C40 H60 Hf2 N2 Si2
• SMILES: [Hf]123456789%10(N%11[Hf]%12%13%14%15%16%17%18%19%20(N1%11)[c]1([cH]%15[cH]%14[c]%13([Si]([c]%11%16[c]%17([c]%18([c]%19([c]%20%11C)C)C)C)(C)C)[cH]%121)C(C)(C)C)[c]1([Si]([c]%116[c]7([c]8([c]9([c]%10%11C)C)C)C)(C)C)[cH]2[cH]3[c]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: 11.2764 ± 0.0004 Å
• b: 26.267 ± 0.0011 Å
• c: 13.5398 ± 0.0006 Å
• α: 90°
• β: 96.524 ± 0.002°
• γ: 90°
• Cell volume: 3984.5 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No