Information card for entry 4113093

Structure parameters

• Formula: C33 H43 Fe N7
• Calculated formula: C33 H43 Fe N7
• SMILES: [Fe]12([N]#N)([N]#N)[N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• 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: 8.5667 ± 0.0011 Å
• b: 8.8933 ± 0.0011 Å
• c: 22.409 ± 0.003 Å
• α: 86.353 ± 0.003°
• β: 84.933 ± 0.003°
• γ: 70.398 ± 0.003°
• Cell volume: 1601 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No