Information card for entry 4002739

Structure parameters

• Formula: C20 H20 S2
• Calculated formula: C20 H20 S2
• SMILES: c1c2c(ccc1CCC)c1c(s2)c2ccc(cc2s1)CCC
• Title of publication: Enhanced Layered-Herringbone Packing due to Long Alkyl Chain Substitution in Solution-Processable Organic Semiconductors
• Authors of publication: Minemawari, Hiromi; Tanaka, Mutsuo; Tsuzuki, Seiji; Inoue, Satoru; Yamada, Toshikazu; Kumai, Reiji; Shimoi, Yukihiro; Hasegawa, Tatsuo
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 1245
• a: 4.6827 ± 0.0011 Å
• b: 7.453 ± 0.002 Å
• c: 12.48 ± 0.004 Å
• α: 76.954 ± 0.005°
• β: 85.196 ± 0.006°
• γ: 84.362 ± 0.005°
• Cell volume: 421.4 ± 0.2 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No