Information card for entry 7111838

Structure parameters

• Formula: C19 H31 F6 Fe N5 O8 S2
• Calculated formula: C19 H31 F6 Fe N5 O8 S2
• SMILES: [Fe]123([OH2])([OH2])[n]4c5ccccc5n(C)c4C[N]41CC[N]2(C)CC[N]3(C)CC4.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=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: 16.1902 ± 0.0006 Å
• b: 15.4925 ± 0.0005 Å
• c: 22.7717 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5711.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No