Information card for entry 4121547

Structure parameters

• Formula: C23 H30 F6 Fe N6 O6 S2
• Calculated formula: C23 H30 F6 Fe N6 O6 S2
• SMILES: [Fe]1234([n]5ccccc5C[N]51CC[N]2(C)CC[N]3(CC5)Cc1[n]4cccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Triggering the Generation of an Iron(IV)-Oxo Compound and Its Reactivity toward Sulfides by Ru(II) Photocatalysis.
• Authors of publication: Company, Anna; Sabenya, Gerard; González-Béjar, María; Gómez, Laura; Clémancey, Martin; Blondin, Geneviève; Jasniewski, Andrew J.; Puri, Mayank; Browne, Wesley R.; Latour, Jean-Marc; Que, Jr, Lawrence; Costas, Miquel; Pérez-Prieto, Julia; Lloret-Fillol, Julio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 12
• Pages of publication: 4624 - 4633
• a: 11.183 ± 0.005 Å
• b: 16.059 ± 0.008 Å
• c: 17.358 ± 0.008 Å
• α: 70.642 ± 0.008°
• β: 88.41 ± 0.009°
• γ: 86.803 ± 0.009°
• Cell volume: 2936 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No