Information card for entry 4134669

Structure parameters

• Formula: C36 H46 Br Fe N5 O
• Calculated formula: C36 H46 Br Fe N5 O
• SMILES: [Fe]123(Br)[n]4c(cccc4C[N]1(Cc1cccc([n]21)NCC(C)(C)C)CC(c1ccccc1)(c1ccccc1)O3)NCC(C)(C)C
• Title of publication: Determining the Inherent Selectivity for Carbon Radical Hydroxylation versus Halogenation with Fe^III(OH)(X) Complexes: Relevance to the Rebound Step in Non-heme Iron Halogenases.
• Authors of publication: Yadav, Vishal; Rodriguez, Rodolfo J.; Siegler, Maxime A.; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7259 - 7264
• a: 8.9286 ± 0.0002 Å
• b: 16.9996 ± 0.0004 Å
• c: 22.4884 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3413.35 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No