Information card for entry 1552255

Structure parameters

• Formula: C36 H57 F12 Fe N6 O5 S Sb2
• Calculated formula: C36 H57 F12 Fe N6 O5 S Sb2
• SMILES: C1C[N]23CC[N]45CC[N]1(C)[Fe]35([n]1c(C2)cccc1)(NS(=O)(=O)c1ccc(C)cc1)[n]1ccccc1C4.CCOCC.C(=O)(C)C.C(=O)(C)C.[F-][Sb](F)(F)(F)(F)F.[F-][Sb](F)(F)(F)(F)F
• Title of publication: Octahedral Iron (IV)-Tosylimido Complexes Exhibiting Single Electron-Oxidation Reactivity
• Authors of publication: Sabenya, Gerard; Gamba, Ilaria; Gomez, Laura; Clémancey, Martin; Frisch, Jonathan; Klinker, Erik; Blondin, Geneviève; Torelli, Stephane; Que, Lawrence; Martin-Diaconescu, Vlad; Latour, Jean-Marc; Lloret Fillol, Julio; Costas, Miquel
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.5051 ± 0.0016 Å
• b: 38.523 ± 0.006 Å
• c: 14.211 ± 0.002 Å
• α: 90°
• β: 100.466 ± 0.006°
• γ: 90°
• Cell volume: 4578.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No