Information card for entry 2023506

Structure parameters

• Common name: Dtdpe 1,8-diphenyl-3,6-dithiaoctane-1,8-dione
• Chemical name: 2-({2-[(2-oxo-2-phenylethyl)sulfanyl]ethyl}sulfanyl)-1-phenylethan-1-one
• Formula: C18 H18 O2 S2
• Calculated formula: C18 H18 O2 S2
• Title of publication: Some thioether-ketones and their related derivatives
• Authors of publication: O'Connor, Molly A.; Pavlishchuk, Anna V.; Butcher, Raymond J.; Pavlishchuk, Vitaly V.; Addison, Anthony W.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 6
• a: 5.1639 ± 0.0002 Å
• b: 11.1078 ± 0.0003 Å
• c: 14.8132 ± 0.0005 Å
• α: 90°
• β: 92.868 ± 0.004°
• γ: 90°
• Cell volume: 848.61 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No