Information card for entry 4131826

Structure parameters

• Formula: C17 H26 F6 Fe N4 O7 S2
• Calculated formula: C17 H26 F6 Fe N4 O7 S2
• SMILES: [Fe]123([n]4c5cc(OC)cc4C[N]1(C)CC[N]2(C)CC[N]3(C)C5)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Spectroscopic and DFT Characterization of a Highly Reactive Nonheme Fe^V-Oxo Intermediate.
• Authors of publication: Fan, Ruixi; Serrano-Plana, Joan; Oloo, Williamson N.; Draksharapu, Apparao; Delgado-Pinar, Estefanía; Company, Anna; Martin-Diaconescu, Vlad; Borrell, Margarida; Lloret-Fillol, Julio; García-España, Enrique; Guo, Yisong; Bominaar, Emile L.; Que, Jr, Lawrence; Costas, Miquel; Münck, Eckard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 11
• Pages of publication: 3916 - 3928
• a: 17.9397 ± 0.0019 Å
• b: 10.0271 ± 0.001 Å
• c: 13.5393 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2435.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No