Information card for entry 4111072

Structure parameters

• Formula: C24 H24 S3
• Calculated formula: C24 H24 S3
• Title of publication: Terthiophene Radical Cations End-Capped by Bicyclo[2.2.2]octene Units: Formation of Bent π-Dimers Mutually Attracted at the Central Position
• Authors of publication: Daisuke Yamazaki; Tohru Nishinaga; Nobuhide Tanino; Koichi Komatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14470 - 14471
• a: 40.384 ± 0.004 Å
• b: 6.3078 ± 0.0006 Å
• c: 27.942 ± 0.003 Å
• α: 90°
• β: 124.144 ± 0.002°
• γ: 90°
• Cell volume: 5890.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No