Information card for entry 1576071

Structure parameters

• Formula: C12 H9 F O2 S
• Calculated formula: C12 H9 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: 14.5997 ± 0.0002 Å
• b: 7.9505 ± 0.0001 Å
• c: 18.3482 ± 0.0002 Å
• α: 90°
• β: 95.99 ± 0.001°
• γ: 90°
• Cell volume: 2118.14 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No