Information card for entry 7237037

Structure parameters

• Formula: C16 H14 S4
• Calculated formula: C16 H14 S4
• Title of publication: Thiacycle-fused benzo[1,2-b:4,5-b′]dithiophenes (BDTs): synthesis, packing, molecular orientation and semiconducting properties
• Authors of publication: Wang, Chengyuan; Nakamura, Hiroshi; Sugino, Hiroyoshi; Takimiya, Kazuo
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 3604
• a: 7.25568 ± 0.00014 Å
• b: 13.4167 ± 0.0003 Å
• c: 8.21749 ± 0.00016 Å
• α: 90°
• β: 112.024 ± 0.0012°
• γ: 90°
• Cell volume: 741.57 ± 0.03 ų
• Cell temperature: 92 K
• Ambient diffraction temperature: 92 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No