Information card for entry 1571366

Structure parameters

• Formula: C39 H68 Fe N4 Si3
• Calculated formula: C39 H68 Fe N4 Si3
• SMILES: [Fe]1(=NN2[Si](CC[Si]2(C)C)(C)C)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C[Si](C)(C)C
• 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: 10.38 ± 0.0004 Å
• b: 11.5329 ± 0.0004 Å
• c: 20.2705 ± 0.0006 Å
• α: 76 ± 0.003°
• β: 82.547 ± 0.003°
• γ: 72.992 ± 0.003°
• Cell volume: 2247 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No