Information card for entry 4106388

Structure parameters

• Formula: C38 H49 F Hf2 N2
• Calculated formula: C38 H49 F Hf2 N2
• SMILES: [c]12([c]3([cH]4[c]5([cH]2[Hf]267891345([c]1([c]7([cH]9[c]8([cH]21)C)C)C)[N]1=[N]6[Hf]234567891([c]1([c]2([cH]3[c]4([cH]51)C)C)C)[c]1([c]6([cH]7[c]8([cH]91)C)C)C)C)C)C.Fc1ccccc1
• 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: 13.4976 ± 0.0009 Å
• b: 14.9955 ± 0.0011 Å
• c: 17.1276 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3466.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No