Information card for entry 4120829

Structure parameters

• Formula: C32 H25 B4 F16 N7 Na Pd
• Calculated formula: C32 H25 B4 F16 N7 Na Pd
• SMILES: F[B](F)(F)[F-].[n]12c(c3cccc4c5cccc[n]5[Pd]562([n]2c(c7cccc(c8cccc[n]68)[n]57)cccc2)[n]34)cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[Na+].[F-][B](F)(F)F.CC#N
• Title of publication: Palladium(III)-Catalyzed Fluorination of Arylboronic Acid Derivatives
• Authors of publication: Anthony R. Mazzotti; Michael G. Campbell; Pingping Tang; Jennifer M. Murphy; Tobias Ritter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14012 - 14015
• a: 9.7835 ± 0.0014 Å
• b: 12.3525 ± 0.0017 Å
• c: 16.842 ± 0.002 Å
• α: 104.147 ± 0.002°
• β: 103.269 ± 0.002°
• γ: 100.107 ± 0.002°
• Cell volume: 1862.2 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No