Information card for entry 4113090

Structure parameters

• Formula: C52 H65 Fe N3
• Calculated formula: C52 H65 Fe N3
• SMILES: [Fe]123([C](#[C]3c3ccccc3)c3ccccc3)[N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.CCCCC
• Title of publication: Preparation and Molecular and Electronic Structures of Iron(0) Dinitrogen and Silane Complexes and Their Application to Catalytic Hydrogenation and Hydrosilation
• Authors of publication: Suzanne C. Bart; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13794 - 13807
• a: 43.276 ± 0.002 Å
• b: 43.276 ± 0.002 Å
• c: 12.6051 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20444 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No