Information card for entry 4119955

Structure parameters

• Formula: C22 H25 F3 N O4 Rh S
• Calculated formula: C22 H25 F3 N O4 Rh S
• SMILES: [Rh]12345([OH2])([n]6ccccc6c6ccccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: An Efficient Rh/O2 Catalytic System for Oxidative C-H Activation/Annulation: Evidence for Rh(I) to Rh(III) Oxidation by Molecular Oxygen
• Authors of publication: Guoying Zhang; Lei Yang; Yanyu Wang; Yinjun Xie; Hanmin Huang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8850 - 8853
• a: 16.1337 ± 0.0009 Å
• b: 12.6977 ± 0.0007 Å
• c: 11.6815 ± 0.0007 Å
• α: 90°
• β: 107.018 ± 0.007°
• γ: 90°
• Cell volume: 2288.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.104
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No