Information card for entry 1559385

Structure parameters

• Chemical name: 8-octyl-BTNT
• Formula: C26 H26 S2
• Calculated formula: C26 H26 S2
• SMILES: s1c2c(sc3cc4cc(ccc4cc23)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: 6.00978 ± 0.00014 Å
• b: 7.87052 ± 0.00018 Å
• c: 45.2747 ± 0.0012 Å
• α: 91.737 ± 0.002°
• β: 92.907 ± 0.002°
• γ: 90.217 ± 0.0018°
• Cell volume: 2137.73 ± 0.09 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: 0.1755
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No