Information card for entry 4134458

Structure parameters

• Formula: C16 H10 F6 N2 Pd
• Calculated formula: C16 H10 F6 N2 Pd
• SMILES: [Pd]([N]#CC)([N]#CC)(c1c(F)cc(F)cc1F)c1c(F)cc(F)cc1F
• Title of publication: Palladium-Catalyzed Homocoupling of Highly Fluorinated Arylboronates: Studies of the Influence of Strongly vs Weakly Coordinating Solvents on the Reductive Elimination Process.
• Authors of publication: Budiman, Yudha P.; Jayaraman, Arumugam; Friedrich, Alexandra; Kerner, Florian; Radius, Udo; Marder, Todd B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 6036 - 6050
• a: 9.55 ± 0.0015 Å
• b: 17.778 ± 0.005 Å
• c: 19.108 ± 0.003 Å
• α: 90°
• β: 90.415 ± 0.007°
• γ: 90°
• Cell volume: 3244.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No