Information card for entry 4119684

Structure parameters

• Common name: MB-V-8
• Chemical name: complex5
• Formula: C21 H22 Cl F N Rh
• Calculated formula: C21 H22 Cl F N Rh
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Rh]12345(c2cc(ccc2c2cccc[n]12)F)Cl)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: 7.4169 ± 0.0002 Å
• b: 14.7477 ± 0.0004 Å
• c: 17.088 ± 0.0004 Å
• α: 90°
• β: 99.356 ± 0.001°
• γ: 90°
• Cell volume: 1844.26 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No