Information card for entry 4128250

Structure parameters

• Formula: C42 H49 Cl2 Fe N7 O
• Calculated formula: C42 H49 Cl2 Fe N7 O
• SMILES: c12cccc3C4(C)c5[n](cccc5)[Fe]5([n]23)(n2c(C1(C)c1n5c(cc1)/C=N/C1CCCCC1)ccc2/C=N/C1CCCCC1)([OH2])[n]1c4cccc1.C(Cl)Cl
• 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: 24.1058 ± 0.0007 Å
• b: 14.1272 ± 0.0004 Å
• c: 13.1675 ± 0.0004 Å
• α: 90°
• β: 107.411 ± 0.001°
• γ: 90°
• Cell volume: 4278.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0893
• 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