Information card for entry 7118835

Structure parameters

• Common name: 2,5-di(pyren-2-yl)thiophene
• Chemical name: BPyT
• Formula: C36 H20 S
• Calculated formula: C36 H20 S
• SMILES: s1c(ccc1c1cc2ccc3cccc4ccc(c1)c2c34)c1cc2ccc3cccc4ccc(c1)c2c34
• Title of publication: 2-Positional pyrene end-capped oligothiophenes for high performance organic field effect transistors.
• Authors of publication: Oniwa, Kazuaki; Kikuchi, Hiromasa; Shimotani, Hidekazu; Ikeda, Susumu; Asao, Naoki; Yamamoto, Yoshinori; Tanigaki, Katsumi; Jin, Tienan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 26
• Pages of publication: 4800 - 4803
• a: 23.8009 ± 0.0006 Å
• b: 3.8485 ± 0.0001 Å
• c: 26.3591 ± 0.0008 Å
• α: 90°
• β: 113.997 ± 0.0018°
• γ: 90°
• Cell volume: 2205.75 ± 0.11 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No