Information card for entry 4119685

Structure parameters

• Common name: MB-V-48
• Chemical name: complex6
• Formula: C28 H35 F N O2 Rh
• Calculated formula: C28 H35 F N O2 Rh
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Rh]12345(c2cc(ccc2c2cccc[n]12)F)OC(=O)CCCCCC)C)C)C)C
• Title of publication: Mechanistic Study of the Oxidative Coupling of Styrene with 2-Phenylpyridine Derivatives Catalyzed by Cationic Rhodium(III) via C-H Activation
• Authors of publication: Mikaël Brasse; Juan Cámpora; Jonathan A. Ellman; Robert G. Bergman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6427 - 6430
• a: 8.509 ± 0.008 Å
• b: 10.249 ± 0.01 Å
• c: 14.352 ± 0.014 Å
• α: 82.064 ± 0.013°
• β: 80.277 ± 0.013°
• γ: 83.692 ± 0.011°
• Cell volume: 1217 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1503
• 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