Information card for entry 1559383

Structure parameters

• Chemical name: 9-octyl-BTNT
• Formula: C26 H26 S2
• Calculated formula: C26 H26 S2
• SMILES: s1c2c(sc3cc4ccc(cc4cc23)CCCCCCCC)c2ccccc12
• 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: 6.1144 ± 0.0003 Å
• b: 7.948 ± 0.0005 Å
• c: 44.66 ± 0.002 Å
• α: 87.923 ± 0.005°
• β: 89.367 ± 0.004°
• γ: 89.762 ± 0.005°
• Cell volume: 2168.8 ± 0.2 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: 0.1414
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No