Information card for entry 2023507

Structure parameters

• Common name: Mtdp, 1,5-diphenyl-3-thiapentane-1,5-dione
• Chemical name: 2-[(2-Oxo-2-phenylethyl)sulfanyl]-1-phenylethan-1-one
• Formula: C16 H14 O2 S
• Calculated formula: C16 H14 O2 S
• 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: 13.1307 ± 0.0003 Å
• b: 5.0945 ± 0.0001 Å
• c: 19.2847 ± 0.0005 Å
• α: 90°
• β: 93.167 ± 0.002°
• γ: 90°
• Cell volume: 1288.07 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No