Information card for entry 7153663

Structure parameters

• Formula: C22 H26 F6 Fe N4 O6 S2
• Calculated formula: C22 H26 F6 Fe N4 O6 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[N]4([C@@H](CCC4)[C@@H]4[N]2(CCC4)Cc2[n]3cccc2)Cc2[n]1cccc2
• Title of publication: Making Fe(BPBP)-catalyzed C-H and C[double bond, length as m-dash]C oxidations more affordable.
• Authors of publication: Yazerski, Vital A.; Spannring, Peter; Gatineau, David; Woerde, Charlotte H. M.; Wieclawska, Sara M.; Lutz, Martin; Kleijn, Henk; Klein Gebbink, Robertus J. M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 2062 - 2070
• a: 9.5255 ± 0.0003 Å
• b: 10.2017 ± 0.0004 Å
• c: 15.6299 ± 0.0004 Å
• α: 96.696 ± 0.001°
• β: 95.281 ± 0.002°
• γ: 117.086 ± 0.002°
• Cell volume: 1324.84 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No