Information card for entry 1567967

Structure parameters

• Chemical name: SY 635
• Formula: C25 H35.086 F0.914 O5
• Calculated formula: C25 H35.087 F0.913 O5
• Title of publication: Benzoates as photosensitization catalysts and auxiliaries in efficient, practical, light-powered direct C(sp3)–H fluorinations
• Authors of publication: Yakubov, Shahboz; Stockerl, Willibald J.; Tian, Xianhai; Shahin, Ahmed; Mandigma, Mark John P.; Gschwind, Ruth M.; Barham, Joshua P.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.4636 ± 0.0004 Å
• b: 6.90652 ± 0.00018 Å
• c: 16.1323 ± 0.0006 Å
• α: 90°
• β: 108.458 ± 0.004°
• γ: 90°
• Cell volume: 1105.86 ± 0.07 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0399
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No