Information card for entry 1576070

Structure parameters

• Formula: C16 H11 F O2 S
• Calculated formula: C16 H11 F O2 S
• Title of publication: Photoredox catalysed reductive cleavage of dibenzothiophene dioxides enabled by a temperature-controlled photoreactor
• Authors of publication: Wang, Siyuan; Le, Quang Truong; Shishido, Yoshiteru; Kokculer, Ismail Y.; Yamazaki, Ken; Perry, Gregory J. P.; Nightingale, Adrian Matthew; Yorimitsu, Hideki
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 20.5177 ± 0.001 Å
• b: 15.8556 ± 0.0008 Å
• c: 8.0579 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.3662
• Weighted residual factors for all reflections included in the refinement: 0.3682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No