Information card for entry 7063592

Structure parameters

• Common name: 1S5S5T
• Chemical name: (1'S,5S)-N-(1'-(4''-methylphenyl)-ethyl)-2-thioxo-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl-acetamide
• Formula: C16 H17 N O S5
• Calculated formula: C16 H17 N O 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
• Journal volume: 49
• Journal issue: 3
• Pages of publication: 910 - 920
• a: 4.7188 ± 0.0001 Å
• b: 8.5874 ± 0.0001 Å
• c: 11.6175 ± 0.0002 Å
• α: 100.029 ± 0.001°
• β: 99.597 ± 0.002°
• γ: 100.468 ± 0.002°
• Cell volume: 446.191 ± 0.014 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No