Information card for entry 7063591

Structure parameters

• Common name: (1'R,5S)-4T
• Chemical name: (1'R,5S)-N-(1'-(3''-methoxyphenyl)-ethyl)-2-thioxo-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl-acetamide,
• Formula: C16 H17 N O2 S5
• Calculated formula: C16 H17 N O2 S5
• Title of publication: A series of enantiopure BEDT-TTF-acetamide derivatives with two stereogenic centres
• Authors of publication: Short, Jonathan I.; Rushbridge, Elizabeth K.; Blundell, Toby J.; Ogar, Joseph O.; Yang, Songjie; Wallis, John D.; Martin, Lee
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• a: 17.9238 ± 0.0005 Å
• b: 5.1151 ± 0.0001 Å
• c: 21.7565 ± 0.0006 Å
• α: 90°
• β: 113.15 ± 0.003°
• γ: 90°
• Cell volume: 1834.07 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No