Information card for entry 4130260

Structure parameters

• Common name: C22 H25 F4 O2 Cl3
• Formula: C22 H25 Cl3 F4 O2 Ru
• Calculated formula: C22 H25 Cl3 F4 O2 Ru
• SMILES: C1(=[O][Ru]23456(c7c(c(cc(c7F)F)F)F)([c]7([cH]3[cH]4[c]5([cH]6[cH]72)C)C(C)C)O1)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: Ru-Catalyzed C-H Arylation of Fluoroarenes with Aryl Halides.
• Authors of publication: Simonetti, Marco; Perry, Gregory J. P.; Cambeiro, Xacobe C.; Juliá-Hernández, Francisco; Arokianathar, Jude N.; Larrosa, Igor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3596 - 3606
• a: 9.9568 ± 0.0011 Å
• b: 10.1815 ± 0.0012 Å
• c: 13.3346 ± 0.0015 Å
• α: 107.735 ± 0.002°
• β: 99.041 ± 0.002°
• γ: 94.998 ± 0.003°
• Cell volume: 1258.4 ± 0.2 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: 0.0217
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No