Information card for entry 7111839

Structure parameters

• Formula: C19 H27 F6 Fe N5 O6 S2
• Calculated formula: C19 H27 F6 Fe N5 O6 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)([n]4c5ccccc5n(C)c4C[N]41CC[N]2(C)CC[N]3(C)CC4)OS(=O)(=O)C(F)(F)F
• Title of publication: Evidence that steric factors modulate reactivity of tautomeric iron-oxo species in stereospecific alkane C-H hydroxylation
• Authors of publication: Mainak Mitra; Julio Lloret-Fillol; Matti Haukka; Miquel Costas; Ebbe Nordlander
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1408
• a: 9.7786 ± 0.0015 Å
• b: 15.903 ± 0.003 Å
• c: 17.253 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2683 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2014
• Residual factor for significantly intense reflections: 0.113
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No