Information card for entry 4106391

Structure parameters

• Formula: C41 H62 Hf2 N2 O1.5 Si
• Calculated formula: C41 H62 Hf2 N2 O1.5 Si
• SMILES: [c]12([cH]3[c]([c]4([cH]51)C)(C)[Hf]167892345([c]2([cH]6[c]7([c]8([cH]92)C)C)C)N([Hf]23456789%10([N]1=CO2)([cH]1[c]3([cH]6[c]4([c]51C)C)C)[cH]1[c]9([c]%10([cH]8[c]71C)C)C)[SiH2]C1CCCCC1)C.C1COCC1
• 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: 41.29 ± 0.006 Å
• b: 9.5098 ± 0.0013 Å
• c: 19.378 ± 0.003 Å
• α: 90°
• β: 92.26 ± 0.001°
• γ: 90°
• Cell volume: 7603 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No