Information card for entry 7713227

Structure parameters

• Formula: C20 H32 F6 Fe N5 O7 S2
• Calculated formula: C20 H32 F6 Fe N5 O7 S2
• SMILES: c1cccc2C[N]34CC[N]56CC[N]7(CC[N](CC5)(CC3)[Fe]467([n]12)OC)C.[O-]S(=O)(=O)C(F)(F)F.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: 19.0222 ± 0.0009 Å
• b: 12.1505 ± 0.0006 Å
• c: 12.1044 ± 0.0005 Å
• α: 90°
• β: 100.596 ± 0.002°
• γ: 90°
• Cell volume: 2750 ± 0.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 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: 0.1439
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No