Information card for entry 1546517

Structure parameters

• Common name: DBXS
• Formula: C17 H19 B F6 S
• Calculated formula: C17 H19 B F6 S
• SMILES: [B](F)(F)(F)[F-].c1(cc(ccc1C)C)[S+](c1cc(ccc1C)C)C(F)F
• Title of publication: Metal-free di- and tri-fluoromethylation of alkenes realized by visible-light-induced perylene photoredox catalysis
• Authors of publication: Noto, Naoki; Koike, Takashi; Akita, Munetaka
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 13.8754 ± 0.0011 Å
• b: 14.2531 ± 0.0012 Å
• c: 17.5717 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3475.1 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No