Information card for entry 4119957

Structure parameters

• Formula: C36 H33 F3 N O3 Rh S
• Calculated formula: C36 H33 F3 N O3 Rh S
• SMILES: [Rh]1234567([C]8([n+]9ccccc9[C]91C=CC=C[C]2=9[C]3=8c1ccccc1)c1ccccc1)[c]1([c]7([c]6([c]5([c]41C)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: 13.6762 ± 0.0007 Å
• b: 13.7277 ± 0.0004 Å
• c: 16.9536 ± 0.0005 Å
• α: 90°
• β: 90.778 ± 0.003°
• γ: 90°
• Cell volume: 3182.6 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No