Information card for entry 4129721

Structure parameters

• Formula: C16 H24 F6 Fe N4 O6 S2
• Calculated formula: C16 H24 F6 Fe N4 O6 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[N]4(CC[N]2(C)CC[N]1(Cc1[n]3c(ccc1)C4)C)C
• Title of publication: Trapping a Highly Reactive Nonheme Iron Intermediate That Oxygenates Strong C-H Bonds with Stereoretention.
• Authors of publication: Serrano-Plana, Joan; Oloo, Williamson N.; Acosta-Rueda, Laura; Meier, Katlyn K.; Verdejo, Begoña; García-España, Enrique; Basallote, Manuel G.; Münck, Eckard; Que, Jr, Lawrence; Company, Anna; Costas, Miquel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15833 - 15842
• a: 9.349 ± 0.005 Å
• b: 9.148 ± 0.005 Å
• c: 16.448 ± 0.006 Å
• α: 90°
• β: 123.32 ± 0.02°
• γ: 90°
• Cell volume: 1175.5 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No