Information card for entry 1571363

Structure parameters

• Formula: C57 H100 Fe K N2 O9 Si
• Calculated formula: C57 H100 Fe K N2 O9 Si
• 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: 24.228 ± 0.0007 Å
• b: 19.8535 ± 0.0004 Å
• c: 27.1355 ± 0.0009 Å
• α: 90°
• β: 114.199 ± 0.004°
• γ: 90°
• Cell volume: 11905.5 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No