Information card for entry 1572556

Structure parameters

• Formula: C44 H56 Fe N4
• Calculated formula: C44 H56 Fe N4
• SMILES: C(c1ccccc1)(=N[Fe](N=C(C(C)(C)C)c1ccccc1)(N=C(C(C)(C)C)c1ccccc1)N=C(C(C)(C)C)c1ccccc1)C(C)(C)C
• Title of publication: A homoleptic Fe(iv) ketimide complex with a low-lying excited state.
• Authors of publication: Hertler, Phoebe R.; Sauza-de la Vega, Arturo; Darù, Andrea; Sarkar, Arup; Lewis, Richard A.; Wu, Guang; Gagliardi, Laura; Hayton, Trevor W.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 16559 - 16566
• a: 23.477 ± 0.012 Å
• b: 9.781 ± 0.005 Å
• c: 21.869 ± 0.016 Å
• α: 90°
• β: 122.075 ± 0.008°
• γ: 90°
• Cell volume: 4255 ± 4 ų
• Cell temperature: 287 ± 2 K
• Ambient diffraction temperature: 287 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No