Information card for entry 7236705

Structure parameters

• Formula: C62 H62 N2 O4 S4
• Calculated formula: C62 H48 N2 O4 S4
• Title of publication: Catalyst-free one-step synthesis of ortho-tetraaryl perylene diimides for efficient OPV non-fullerene acceptors
• Authors of publication: Li, Xiangchun; Wang, Hengbin; Schneider, Julia A.; Wei, Zitang; Lai, Wen-Yong; Huang, Wei; Wudl, Fred; Zheng, Yonghao
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 2781
• a: 6.251 ± 0.003 Å
• b: 20.123 ± 0.008 Å
• c: 21.102 ± 0.009 Å
• α: 90°
• β: 93.575 ± 0.013°
• γ: 90°
• Cell volume: 2649 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.2448
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No