Information card for entry 7237035

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: 8.7379 ± 0.0002 Å
• b: 6.35286 ± 0.0001 Å
• c: 13.4028 ± 0.0003 Å
• α: 90°
• β: 90.3908 ± 0.001°
• γ: 90°
• Cell volume: 743.98 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No