Information card for entry 1502589

Structure parameters

• Formula: C22 H12 S2
• Calculated formula: C22 H12 S2
• SMILES: s1c2c(c3c1cccc3)c1ccccc1c1c3ccccc3sc21
• Title of publication: Synthesis, crystal structures, and electronic properties of nonlinear fused thienoacene semiconductors.
• Authors of publication: Black, Hayden T.; Liu, Shubin; Ashby, Valerie Sheares
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6492 - 6495
• a: 38.108 ± 0.004 Å
• b: 3.8376 ± 0.0005 Å
• c: 21.281 ± 0.002 Å
• α: 90°
• β: 108.88 ± 0.008°
• γ: 90°
• Cell volume: 2944.8 ± 0.6 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.1073
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No