Information card for entry 1542533

Structure parameters

• Common name: P662T-3H
• Chemical name: 3,7-bis(3-hexylthiophen-2-yl)pyrano[4,3-c]pyran-1,5-dione
• Formula: C28 H32 O4 S2
• Calculated formula: C28 H32 O4 S2
• SMILES: s1ccc(c1c1oc(=O)c2cc(oc(=O)c2c1)c1sccc1CCCCCC)CCCCCC
• Title of publication: Lactone-fused electron-deficient building blocks for n-type polymer field-effect transistors: synthesis, properties, and impact of alkyl substitution positions
• Authors of publication: Wang, Xiao-Ye; Zhang, Meng-Wen; Zhuang, Fang-Dong; Wang, Jie-Yu; Pei, Jian
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2264
• a: 6.0485 ± 0.0007 Å
• b: 6.9813 ± 0.0004 Å
• c: 15.2806 ± 0.0016 Å
• α: 94.625 ± 0.006°
• β: 94.955 ± 0.009°
• γ: 95.942 ± 0.007°
• Cell volume: 636.76 ± 0.11 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No