Information card for entry 4120795

Structure parameters

• Formula: C22 H12 S2
• Calculated formula: C22 H12 S2
• SMILES: s1c2cc3c(cc4c(cccc4)c3)cc2c2sc3c(cccc3)c12
• Title of publication: Consecutive Thiophene-Annulation Approach to π-Extended Thienoacene-Based Organic Semiconductors with [1]Benzothieno[3,2-b][1]benzothiophene (BTBT) Substructure
• Authors of publication: Takamichi Mori; Takeshi Nishimura; Tatsuya Yamamoto; Iori Doi; Eigo Miyazaki; Itaru Osaka; Kazuo Takimiya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13900 - 13913
• a: 6.1853 ± 0.0002 Å
• b: 7.5335 ± 0.0003 Å
• c: 16.1995 ± 0.0006 Å
• α: 91.001 ± 0.007°
• β: 92.437 ± 0.007°
• γ: 90.097 ± 0.007°
• Cell volume: 754.05 ± 0.05 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.433
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No