Information card for entry 1545098

Structure parameters

• Formula: C17 H14 S2
• Calculated formula: C17 H14 S2
• SMILES: s1c2c3ccccc3sc2c2ccc(cc12)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: 15.2642 ± 0.0008 Å
• b: 15.1883 ± 0.0009 Å
• c: 6.0321 ± 0.0007 Å
• α: 90°
• β: 96.7418 ± 0.0016°
• γ: 90°
• Cell volume: 1388.8 ± 0.2 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No