Information card for entry 7063594

Structure parameters

• Chemical name: (1''S,5S)-N-(1''-(2''-phenyl-1''-methoxycarbonyl)ethyl)-(BEDT-TTF)-acetamide
• Formula: C22 H21 N O3 S8
• Calculated formula: C22 H21 N O3 S8
• 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: 4.7222 ± 0.0001 Å
• b: 15.9527 ± 0.0003 Å
• c: 35.4246 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2668.6 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No