Information card for entry 4345328

Structure parameters

• Formula: C40 H33 B F20 Fe N4 O2
• Calculated formula: C40 H33 B F20 Fe N4 O2
• SMILES: [Fe]1234OC(=O)CC[N]54CCC[N]1(CC[N]2(CCC[N]3(CC5)C)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity.
• Authors of publication: Bigelow, Jennifer O.; England, Jason; Klein, Johannes E. M. N.; Farquhar, Erik R.; Frisch, Jonathan R.; Martinho, Marlène; Mandal, Debasish; Münck, Eckard; Shaik, Sason; Que, Jr, Lawrence
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3287 - 3301
• a: 13.4698 ± 0.0003 Å
• b: 23.7635 ± 0.0005 Å
• c: 25.6963 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8225.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No