Information card for entry 7118740

Structure parameters

• Formula: C12 H8 F10 S2
• Calculated formula: C12 H8 F10 S2
• SMILES: c1(cccc(c1)c1cc(ccc1)S(F)(F)(F)(F)F)S(F)(F)(F)(F)F
• Title of publication: Palladium-mediated borylation of pentafluorosulfanyl functionalized compounds: the crucial role of metal fluorido complexes.
• Authors of publication: Berg, Claudia; Braun, Thomas; Laubenstein, Reik; Braun, Beatrice
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 20
• Pages of publication: 3931 - 3934
• a: 12.1389 ± 0.0018 Å
• b: 8.7547 ± 0.0012 Å
• c: 13.5608 ± 0.0019 Å
• α: 90°
• β: 100.44 ± 0.005°
• γ: 90°
• Cell volume: 1417.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No