Information card for entry 4002738

Structure parameters

• Formula: C46 H52 S4
• Calculated formula: C46 H52 S4
• SMILES: s1c2c3ccccc3sc2c2ccc(cc12)CCCCCCCCC.s1c2c3ccccc3sc2c2ccc(cc12)CCCCCCCCC
• 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: 5.97616 ± 0.00012 Å
• b: 7.9219 ± 0.0002 Å
• c: 43.227 ± 0.001 Å
• α: 88.0866 ± 0.0011°
• β: 87.4616 ± 0.001°
• γ: 89.8239 ± 0.0011°
• Cell volume: 2043.33 ± 0.08 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.1179
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No