Information card for entry 1564399

Structure parameters

• Formula: C29 H37 Br2 N S3
• Calculated formula: C29 H37 Br2 N S3
• SMILES: Brc1sc(c2sc(cc2C#N)c2sc(Br)c(CCCCCCCC)c2)cc1CCCCCCCC
• Title of publication: A donor polymer based on 3-cyanothiophene with superior batch-to-batch reproducibility for high-efficiency organic solar cells
• Authors of publication: Yuan, Xiyue; Zhao, Yunli; Zhan, Tao; Oh, Jiyeon; Zhou, Jiadong; Li, Junyu; Wang, Xiaojing; Wang, Zhiqiang; Pang, Shuting; Cai, Ping; Yang, Changduk; He, Zhicai; Xie, Zengqi; Duan, Chunhui; Huang, Fei; Cao, Yong
• Journal of publication: Energy & Environmental Science
• Year of publication: 2021
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5530 - 5540
• a: 13.9722 ± 0.0007 Å
• b: 17.5232 ± 0.0008 Å
• c: 19.1562 ± 0.0009 Å
• α: 94.993 ± 0.004°
• β: 108.44 ± 0.004°
• γ: 91.696 ± 0.004°
• Cell volume: 4424.4 ± 0.4 ų
• Cell temperature: 149.98 ± 0.1 K
• Ambient diffraction temperature: 149.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1726
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No