Information card for entry 7713226

Structure parameters

• Formula: C19 H29 F6 Fe N5 O6 S2
• Calculated formula: C19 H29 F6 Fe N5 O6 S2
• SMILES: C1C[N]2(CC[N]34CC[N]56CC[N]1(CC3)[Fe]246([n]1c(C5)cccc1)OS(=O)(=O)C(F)(F)F)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Catalytic oxidation properties of an acid-resistant cross-bridged cyclen Fe(II) complex. Influence of the rigid donor backbone and protonation on the reactivity.
• Authors of publication: Rebilly, Jean-Noël; Herrero, Christian; Sénéchal-David, Katell; Guillot, Régis; Banse, Frédéric
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.6666 ± 0.0004 Å
• b: 14.8989 ± 0.0006 Å
• c: 18.1683 ± 0.0008 Å
• α: 90°
• β: 99.913 ± 0.001°
• γ: 90°
• Cell volume: 2577.56 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0298
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No