Information card for entry 4117355

Structure parameters

• Common name: complex 4a
• Chemical name: complex 4a
• Formula: C35 H36 F6 N2 O2 Rh S Sb
• Calculated formula: C35 H36 F6 N2 O2 Rh S Sb
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Rh]162345[n]2ccccc2c2ccccc2C(c2ccccc2)N1S(=O)(=[O]6)c1ccc(cc1)C)C)C)C)C.[F-][Sb](F)(F)(F)(F)F
• Title of publication: Mechanism of the Rhodium(III)-Catalyzed Arylation of Imines via C-H Bond Functionalization: Inhibition by Substrate
• Authors of publication: Michael E. Tauchert; Christopher D. Incarvito; Arnold L. Rheingold; Robert G. Bergman; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1482 - 1485
• a: 18.4587 ± 0.0008 Å
• b: 10.7989 ± 0.0005 Å
• c: 17.594 ± 0.0009 Å
• α: 90°
• β: 103.395 ± 0.002°
• γ: 90°
• Cell volume: 3411.7 ± 0.3 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: 0.0643
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No