Information card for entry 4130257

Structure parameters

• Formula: C31 H46 B F8 N5 Ru
• Calculated formula: C31 H46 B F8 N5 Ru
• SMILES: [B](F)(F)(F)[F-].C(C(C)(C)C)#[N][Ru](c1c(c(cc(c1F)F)F)F)([N]#CC(C)(C)C)([N]#CC(C)(C)C)([N]#CC(C)(C)C)[N]#CC(C)(C)C
• 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: 9.121 ± 0.0014 Å
• b: 10.639 ± 0.0016 Å
• c: 11.3056 ± 0.0018 Å
• α: 67.036 ± 0.004°
• β: 73.952 ± 0.004°
• γ: 85.831 ± 0.004°
• Cell volume: 970 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No