Information card for entry 4069214

Structure parameters

• Common name: jonll33
• Formula: C22 H22 Cl F3 N Rh
• Calculated formula: C22 H22 Cl F3 N Rh
• SMILES: [Rh]12345(Cl)([n]6c(c7c1ccc(c7)C(F)(F)F)cccc6)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: C−H Activation of Phenyl Imines and 2-Phenylpyridines with [Cp*MCl2]2(M = Ir, Rh): Regioselectivity, Kinetics, and Mechanism
• Authors of publication: Li, Ling; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 3492
• a: 8.8399 ± 0.001 Å
• b: 11.2399 ± 0.0013 Å
• c: 11.4866 ± 0.0013 Å
• α: 64.511 ± 0.002°
• β: 84.041 ± 0.002°
• γ: 82.188 ± 0.002°
• Cell volume: 1019.3 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0383
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No