Information card for entry 4106390

Structure parameters

• Formula: C45 H69 Hf2 N3 Si
• Calculated formula: C45 H69 Hf2 N3 Si
• SMILES: [Hf]123456789%10(N([Hf]%11%12%13%14%15%16%17%18(/[N]2=C\C2CCCCC2)([c]2([cH]%18[c]%11([c]%12([cH]%132)C)C)C)[c]2([cH]%17[c]%16([c]%15([cH]%142)C)C)C)N1[SiH2]C1CCCCC1)([c]1([cH]5[c]4([c]%10([cH]31)C)C)C)[c]1([cH]6[c]7([c]8([cH]91)C)C)C
• Title of publication: Dinitrogen Silylation and Cleavage with a Hafnocene Complex
• Authors of publication: Scott P. Semproni; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10406 - 10409
• a: 11.4624 ± 0.0008 Å
• b: 20.4735 ± 0.0014 Å
• c: 17.7603 ± 0.0014 Å
• α: 90°
• β: 92.51 ± 0.004°
• γ: 90°
• Cell volume: 4163.9 ± 0.5 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: 0.0494
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No