Information card for entry 4128248

Structure parameters

• Formula: C42 H46.96 Cl0.04 F3 Fe N7 O3.96 S
• Calculated formula: C42 H46.961 Cl0.039 F3 Fe N7 O3.961 S
• Title of publication: Radical Rebound Hydroxylation Versus H-Atom Transfer in Non-Heme Iron(III)-Hydroxo Complexes: Reactivity and Structural Differentiation.
• Authors of publication: Drummond, Michael J.; Ford, Courtney L.; Gray, Danielle L.; Popescu, Codrina V.; Fout, Alison R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 16
• Pages of publication: 6639 - 6650
• a: 12.6444 ± 0.0005 Å
• b: 15.572 ± 0.0007 Å
• c: 20.5734 ± 0.0009 Å
• α: 90°
• β: 97.7 ± 0.001°
• γ: 90°
• Cell volume: 4014.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No