Information card for entry 1549801

Structure parameters

• Formula: C33 H27 Cl8 Fe N5 O4
• Calculated formula: C33 H27 Cl8 Fe N5 O4
• SMILES: [Fe]1234(Cl)[N](Cc5[n]4c4ccccc4cc5)(C(c4cccc[n]14)c1[n]2cccc1)Cc1[n]3c2ccccc2cc1.Cl(=O)(=O)(=O)[O-].ClC(Cl)Cl.ClC(Cl)Cl
• 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: 9.68503 ± 0.00017 Å
• b: 9.74597 ± 0.00018 Å
• c: 20.3011 ± 0.0003 Å
• α: 92.2266 ± 0.0014°
• β: 101.563 ± 0.0015°
• γ: 98.3455 ± 0.0015°
• Cell volume: 1852.88 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No