Information card for entry 1549799

Structure parameters

• Formula: C64 H53 Cl6 Fe3 N11
• Calculated formula: C64 H53 Cl6 Fe3 N11
• SMILES: [Fe]1234(Cl)[n]5c6ccccc6ccc5C[N]2(Cc2[n]3c3c(cc2)cccc3)C(c2[n]4cccc2)c2[n]1cccc2.[Fe]1234(Cl)[n]5c6ccccc6ccc5C[N]4(Cc4[n]2c2ccccc2cc4)C(c2[n]1cccc2)c1[n]3cccc1.[Fe](Cl)(Cl)(Cl)[Cl-].N#CC
• 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: 18.9606 ± 0.0003 Å
• b: 18.7387 ± 0.0003 Å
• c: 34.1557 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12135.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No