Information card for entry 1571369

Structure parameters

• Formula: C41 H62 Fe N4 Si2
• Calculated formula: C41 H62 Fe N4 Si2
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)N(N1[Si](CC[Si]1(C)C)(C)C)c1ccccc1
• Title of publication: Iron(iv) alkyl complexes: electronic structure contributions to Fe-C bond homolysis and migration reactions that form N-C bonds from N₂.
• Authors of publication: Bhutto, Samuel M.; Hooper, Reagan X.; McWilliams, Sean F.; Mercado, Brandon Q.; Holland, Patrick L.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 3485 - 3494
• a: 11.9946 ± 0.0002 Å
• b: 19.7217 ± 0.0003 Å
• c: 17.1523 ± 0.0003 Å
• α: 90°
• β: 95.257 ± 0.001°
• γ: 90°
• Cell volume: 4040.38 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No