Information card for entry 1548886

Structure parameters

• Formula: C23 H24 Cl F3 Fe K N2 O9 S
• Calculated formula: C23 H24 Cl F3 Fe K N2 O9 S
• SMILES: c12c3cccc1C=[N]1CC[N]4=Cc5cccc6c5[O]5[Fe]14(Cl)[O]2[K]1245([O]3CC[O]1CC[O]2CC[O]64)OS(=O)(=O)C(F)(F)F
• Title of publication: Incorporation of redox-inactive cations promotes iron catalyzed aerobic C-H oxidation at mild potentials.
• Authors of publication: Chantarojsiri, Teera; Ziller, Joseph W.; Yang, Jenny Y.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 2567 - 2574
• a: 11.253 ± 0.0013 Å
• b: 17.652 ± 0.002 Å
• c: 13.5982 ± 0.0015 Å
• α: 90°
• β: 90.075 ± 0.002°
• γ: 90°
• Cell volume: 2701.1 ± 0.5 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No