Information card for entry 4002734

Structure parameters

• Formula: C18 H16 S2
• Calculated formula: C18 H16 S2
• SMILES: s1c2c3ccccc3sc2c2ccc(cc12)CCCC
• 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: 8.191 ± 0.0009 Å
• b: 5.8764 ± 0.0005 Å
• c: 32.111 ± 0.003 Å
• α: 90°
• β: 92.698 ± 0.003°
• γ: 90°
• Cell volume: 1543.9 ± 0.3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.1698
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No