Information card for entry 4134672

Structure parameters

• Formula: C44 H62 Cl2 Fe N5 O3
• Calculated formula: C44 H62 Cl2 Fe N5 O3
• 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: 32.8869 ± 0.0009 Å
• b: 11.113 ± 0.0003 Å
• c: 23.5812 ± 0.0005 Å
• α: 90°
• β: 90.019 ± 0.002°
• γ: 90°
• Cell volume: 8618.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No