Information card for entry 4128246

Structure parameters

• Formula: C44 H51 F3 Fe N8 O4 S
• Calculated formula: C44 H51 F3 Fe N8 O4 S
• SMILES: [Fe]1234(O)[n]5c(cccc5C(C)(c5[n]3cccc5)c3[n]4cccc3)C(C)(c3n1c(cc3)/C=[NH+]/C1CCCCC1)c1n2c(cc1)/C=[NH+]/C1CCCCC1.S(=O)(=O)([O-])C(F)(F)F.N#CC
• 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: 13.4584 ± 0.0005 Å
• b: 13.8392 ± 0.0005 Å
• c: 22.8632 ± 0.0009 Å
• α: 90°
• β: 97.809 ± 0.002°
• γ: 90°
• Cell volume: 4218.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No