Information card for entry 4117357

Structure parameters

• Common name: complex 4d
• Chemical name: complex 4d
• Formula: C33 H38 Cl2 F6 N2 O2 Rh Sb
• Calculated formula: C33 H38 Cl2 F6 N2 O2 Rh Sb
• SMILES: [Sb](F)(F)(F)([F-])(F)F.[Rh]123456([O]=C(OC(C)C)N2C(c2c(c7[n]1cccc7)cccc2)c1ccccc1)[c]1([c]3([c]6([c]5([c]41C)C)C)C)C.ClCCl
• 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: 18.8446 ± 0.0009 Å
• b: 9.9469 ± 0.0004 Å
• c: 19.9152 ± 0.0009 Å
• α: 90°
• β: 100.066 ± 0.001°
• γ: 90°
• Cell volume: 3675.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0289
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No