Information card for entry 4134455

Structure parameters

• Formula: C12 H4 F6
• Calculated formula: C12 H4 F6
• SMILES: c1(c(c(ccc1c1c(c(c(cc1)F)F)F)F)F)F
• 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: 40.0791 ± 0.0008 Å
• b: 13.0995 ± 0.0003 Å
• c: 3.698 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1941.51 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No