Information card for entry 7154463

Structure parameters

• Formula: C21 H16 F8 S
• Calculated formula: C21 H16 F8 S
• SMILES: S(F)(F)(F)(F)(F)c1c(C)c2c(c3c4c(ccc3C)ccc(C)c24)c(C)c1C(F)(F)F
• Title of publication: Simultaneous introduction of trifluoromethyl and λ(6)-pentafluorosulfanyl substituents using F5S-C[triple bond, length as m-dash]C-CF3 as a dienophile.
• Authors of publication: Duda, Blazej; Lentz, Dieter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5625 - 5628
• a: 16.519 ± 0.006 Å
• b: 12.951 ± 0.005 Å
• c: 17.522 ± 0.006 Å
• α: 90°
• β: 106.652 ± 0.007°
• γ: 90°
• Cell volume: 3591 ± 2 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No