Information card for entry 1549800

Structure parameters

• Chemical name: [Fe(N2QuPy)(Br)](ClO4)
• Formula: C33 H27 Br Cl7 Fe N5 O4
• Calculated formula: C33 H27 Br Cl7 Fe N5 O4
• SMILES: Br[Fe]1234[n]5c6ccccc6ccc5C[N]2(C(c2[n]3cccc2)c2[n]4cccc2)Cc2[n]1c1c(cccc1)cc2.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: 9.9553 ± 0.0003 Å
• b: 13.1814 ± 0.0004 Å
• c: 16.2767 ± 0.0006 Å
• α: 92.662 ± 0.003°
• β: 96.422 ± 0.003°
• γ: 105.743 ± 0.003°
• Cell volume: 2036.29 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.113
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.2838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No