Information card for entry 1559382

Structure parameters

• Chemical name: 2-octyl-BTNT
• Formula: C26 H26 S2
• Calculated formula: C26 H26 S2
• SMILES: s1c2c(sc3cc4ccccc4cc23)c2ccc(cc12)CCCCCCCC
• Title of publication: Regioisomeric Control of Layered Crystallinity in Solution-Processable Organic Semiconductors
• Authors of publication: Inoue, Satoru; Higashino, Toshiki; Arai, Shunto; Kumai, Reiji; MATSUI, Hiroyuki; Tsuzuki, Seiji; Horiuchi, Sachio; Hasegawa, Tatsuo
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 6.01908 ± 0.00011 Å
• b: 7.87883 ± 0.00016 Å
• c: 45.2168 ± 0.0012 Å
• α: 91.9646 ± 0.0019°
• β: 92.9466 ± 0.0018°
• γ: 90.3409 ± 0.0016°
• Cell volume: 2140.17 ± 0.08 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0854
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No