Information card for entry 1545099

Structure parameters

• Formula: C16 H12 S2
• Calculated formula: C16 H12 S2
• SMILES: s1c2c3ccccc3sc2c2ccc(cc12)CC
• 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: 9.1532 ± 0.0005 Å
• b: 6.0178 ± 0.0003 Å
• c: 11.7576 ± 0.0007 Å
• α: 90°
• β: 94.1913 ± 0.0013°
• γ: 90°
• Cell volume: 645.9 ± 0.06 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.6893 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No