Information card for entry 4517870

Structure parameters

• Common name: 3k
• Chemical name: 6-(4-methylbenzene-1-sulfonyl)-5-[(4-methylphenyl)sulfanyl]hexanoic acid
• Formula: C20 H24 O4 S2
• Calculated formula: C20 H24 O4 S2
• Title of publication: Thiosulfonylation of Unactivated Alkenes with Visible-Light Organic Photocatalysis
• Authors of publication: Gadde, Karthik; Mampuys, Pieter; Guidetti, Andrea; Ching, H. Y. Vincent; Herrebout, Wouter A.; Van Doorslaer, Sabine; Abbaspour Tehrani, Kourosch; Maes, Bert U. W.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 8765 - 8779
• a: 19.047 ± 0.005 Å
• b: 8.804 ± 0.0013 Å
• c: 24.664 ± 0.004 Å
• α: 90°
• β: 105.975 ± 0.014°
• γ: 90°
• Cell volume: 3976.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No