Information card for entry 1572554

Structure parameters

• Formula: C52 H76 Fe Li2 N4 O2
• Calculated formula: C52 H76 Fe Li2 N4 O2
• Title of publication: A Homoleptic Fe(IV) Ketimide Complex with a Low-Lying Excited State
• Authors of publication: Hertler, Phoebe; Hayton, Trevor W.; Sauza-de la Vega, Arturo; Daru, Andrea; Sarkar, Arup; Lewis, Richard A.; Wu, Guang; Gagliardi, Laura
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 19.334 ± 0.005 Å
• b: 13.388 ± 0.004 Å
• c: 23.028 ± 0.009 Å
• α: 90°
• β: 112.142 ± 0.003°
• γ: 90°
• Cell volume: 5521 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No