Information card for entry 1554461

Structure parameters

• Formula: C84 H80 N2 O4 S4
• Calculated formula: C84 H80 N2 O4 S4
• SMILES: s1c(c2cc3c(C(=O)NC3=O)cc2)cc2sc3c4cc5C(c6ccc(cc6)CCCCCC)(c6ccc(cc6)CCCCCC)c6c(sc7cc(sc67)c6ccc7c(c6)C(=O)NC7=O)c5cc4C(c3c12)(c1ccc(cc1)CCCCCC)c1ccc(cc1)CCCCCC
• Title of publication: Construction of J-type aggregates as multi-functional interlayers for nonfullerene polymer solar cells
• Authors of publication: Wu, Minming; Zhou, Jiadong; Luo, Yinqi; Zheng, Nan; Wang, Cong; Liu, Linlin; Xie, Zengqi; Ma, Yuguang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 3324
• a: 13.5245 ± 0.0006 Å
• b: 24.687 ± 0.003 Å
• c: 20.6534 ± 0.0009 Å
• α: 90°
• β: 102.064 ± 0.004°
• γ: 90°
• Cell volume: 6743.4 ± 0.9 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 5
• 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: 0.21
• Residual factor for significantly intense reflections: 0.1447
• Weighted residual factors for significantly intense reflections: 0.3854
• Weighted residual factors for all reflections included in the refinement: 0.4192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No