Information card for entry 1549798

Structure parameters

• Formula: C40 H33 F6 Fe N5 O6 S2
• Calculated formula: C40 H33 F6 Fe N5 O6 S2
• SMILES: [Fe]1234(OS(=O)(=O)C(F)(F)F)[N](Cc5[n]2c2ccccc2cc5)(Cc2[n]3c3c(cc2)cccc3)C(c2[n]1cccc2)c1[n]4cccc1.S(=O)(=O)([O-])C(F)(F)F.c1cc(ccc1)C
• Title of publication: Selective C-H halogenation over hydroxylation by non-heme iron(iv)-oxo.
• Authors of publication: Rana, Sujoy; Biswas, Jyoti Prasad; Sen, Asmita; Clémancey, Martin; Blondin, Geneviève; Latour, Jean-Marc; Rajaraman, Gopalan; Maiti, Debabrata
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 40
• Pages of publication: 7843 - 7858
• a: 42.348 ± 0.014 Å
• b: 11.696 ± 0.004 Å
• c: 18.645 ± 0.006 Å
• α: 90°
• β: 92.882 ± 0.004°
• γ: 90°
• Cell volume: 9223 ± 5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1524
• Residual factor for significantly intense reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.2786
• Weighted residual factors for all reflections included in the refinement: 0.2892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No