Information card for entry 1571934

Structure parameters

• Chemical name: CH-HP
• Formula: C96 H102 F4 N12 O2 S6
• Calculated formula: C96 H102 F4 N12 O2 S6
• SMILES: c12c3c(c4c(c1nsn2)nc1c(c2c(c5c1c1c(c6c(c(c(/C=C\7C(=C(C#N)C#N)c8c(C7=O)cc(c(c8)F)F)s6)CCCCCCC)s1)n5C[C@@H](CCCCCCCC)CCCCCC)n(c1c2sc2c1sc(/C=C1/C(=C(C#N)C#N)c5c(C1=O)cc(c(c5)F)F)c2CCCCCCC)C[C@H](CCCCCCCC)CCCCCC)n4)nsn3
• 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: 20.6737 ± 0.0013 Å
• b: 21.441 ± 0.0015 Å
• c: 25.983 ± 0.0019 Å
• α: 90°
• β: 107.449 ± 0.004°
• γ: 90°
• Cell volume: 10987.4 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2641
• Residual factor for significantly intense reflections: 0.1561
• Weighted residual factors for significantly intense reflections: 0.3549
• Weighted residual factors for all reflections included in the refinement: 0.4147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No