Information card for entry 4034090

Structure parameters

• Common name: Cp*RhCl(4-CF3PhPy)
• Formula: C22 H22 Cl F3 N Rh
• Calculated formula: C22 H22 Cl F3 N Rh
• SMILES: [Rh]12345(Cl)([n]6c(c7c1cc(cc7)C(F)(F)F)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Reversible Concerted Metalation-Deprotonation C-H Bond Activation by [Cp*RhCl₂]₂.
• Authors of publication: VanderWeide, Andrew I.; Brennessel, William W.; Jones, William D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12960 - 12965
• a: 15.4508 ± 0.0001 Å
• b: 7.7143 ± 0.0001 Å
• c: 16.5076 ± 0.0001 Å
• α: 90°
• β: 92.558 ± 0.001°
• γ: 90°
• Cell volume: 1965.62 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.027
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No