Information card for entry 7712048

Structure parameters

• Formula: C21 H39 F6 Fe N5 O7 S2
• Calculated formula: C17 H29 F6 Fe N5 O6 S2
• SMILES: [Fe]123([n]4n(c(cc4C)C)CC[N]41CC[N]2(C)CC[N]3(C)CC4)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: An investigation of steric influence on the reactivity of Fe^V(O)(OH) tautomers in stereospecific C-H hydroxylation.
• Authors of publication: Mitra, Mainak; Brinkmeier, Alexander; Li, Yong; Borrell, Margarida; Call, Arnau; Lloret Fillol, Julio; Richmond, Michael G.; Costas, Miquel; Nordlander, Ebbe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3596 - 3609
• a: 8.937 ± 0.0017 Å
• b: 16.024 ± 0.003 Å
• c: 19.794 ± 0.004 Å
• α: 90°
• β: 92.782 ± 0.003°
• γ: 90°
• Cell volume: 2831.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No