Information card for entry 1571933

Structure parameters

• Formula: C106 H122 F4 N12 O2 S6
• Calculated formula: C106 H122 F4 N12 O2 S6
• SMILES: c12cc(c(cc1C(=O)C(=C\c1sc3c(sc4c3n(c3c4c4nc5c(nc4c4c6sc7c(c(sc7c6n(c34)C[C@H](CCCCCC)CCCCCCCC)/C=C3/C(c4cc(c(cc4C3=O)F)F)=C(C#N)C#N)C[C@H](CCCCCC)CCCC)c3nsnc3c3nsnc53)C[C@H](CCCCCC)CCCCCCCC)c1C[C@H](CCCCCC)CCCC)/C2=C(C#N)C#N)F)F.c12cc(c(cc1C(=O)C(=C\c1sc3c(sc4c3n(c3c4c4nc5c(nc4c4c6sc7c(c(sc7c6n(c34)C[C@@H](CCCCCC)CCCCCCCC)/C=C3/C(c4cc(c(cc4C3=O)F)F)=C(C#N)C#N)C[C@@H](CCCCCC)CCCC)c3nsnc3c3nsnc53)C[C@@H](CCCCCC)CCCCCCCC)c1C[C@@H](CCCCCC)CCCC)/C2=C(C#N)C#N)F)F
• Title of publication: The anti-correlation effect of alkyl chain size on the photovoltaic performance of centrally extended non-fullerene acceptors.
• Authors of publication: Duan, Tainan; Wang, Jia; Zuo, Xiaochan; Bi, Xingqi; Zhong, Cheng; Li, Yulu; Long, Yuhong; Tu, Kaihuai; Zhang, Weichao; Yang, Ke; Zhou, Huiqiong; Wan, Xiangjian; Zhao, Yan; Kan, Bin; Chen, Yongsheng
• Journal of publication: Materials horizons
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4413 - 4423
• a: 25.733 ± 0.002 Å
• b: 25.06 ± 0.002 Å
• c: 20.5893 ± 0.0016 Å
• α: 90°
• β: 107.794 ± 0.003°
• γ: 90°
• Cell volume: 12642.2 ± 1.7 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2404
• Residual factor for significantly intense reflections: 0.1854
• Weighted residual factors for significantly intense reflections: 0.4187
• Weighted residual factors for all reflections included in the refinement: 0.45
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No