Information card for entry 4002204

Structure parameters

• Formula: C25 H22 S2
• Calculated formula: C25 H22 S2
• SMILES: s1c2c3ccc(cc3sc2c2ccc(cc12)c1ccccc1)CCCCC
• Title of publication: Effects of Substituted Alkyl Chain Length on Solution-Processable Layered Organic Semiconductor Crystals
• Authors of publication: Inoue, Satoru; Minemawari, Hiromi; Tsutsumi, Jun’ya; Chikamatsu, Masayuki; Yamada, Toshikazu; Horiuchi, Sachio; Tanaka, Mutsuo; Kumai, Reiji; Yoneya, Makoto; Hasegawa, Tatsuo
• Journal of publication: Chemistry of Materials
• Year of publication: 2015
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 3809
• a: 6.0866 ± 0.0001 Å
• b: 7.8111 ± 0.0001 Å
• c: 42.5972 ± 0.0007 Å
• α: 90°
• β: 91.8394 ± 0.0007°
• γ: 90°
• Cell volume: 2024.16 ± 0.05 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: 0.1132
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.2272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No