Information card for entry 4002986

Structure parameters

• Formula: C94 H80 Br2 N4 O2 S4
• Calculated formula: C94 H80 Br2 N4 O2 S4
• SMILES: Brc1cc2C(=O)/C(C(=C(C#N)C#N)c2cc1)=C\c1sc2c(sc3c4cc5C(c6ccc(CCCCCC)cc6)(c6c7sc(cc7sc6c5cc4C(c4ccc(cc4)CCCCCC)(c4ccc(cc4)CCCCCC)c23)/C=C2\C(=O)c3cc(Br)ccc3C2=C(C#N)C#N)c2ccc(cc2)CCCCCC)c1
• Title of publication: Bromination of the Small-Molecule Acceptor with Fixed Position for High-Performance Solar Cells
• Authors of publication: Qu, Jianfei; Li, Duning; Wang, Huan; Zhou, Jiadong; Zheng, Nan; Lai, Hanjian; Liu, Tao; Xie, Zengqi; He, Feng
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 8044
• a: 15.8869 ± 0.0013 Å
• b: 18.505 ± 0.003 Å
• c: 27.6655 ± 0.0015 Å
• α: 90°
• β: 102.617 ± 0.007°
• γ: 90°
• Cell volume: 7936.9 ± 1.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.2461
• Residual factor for significantly intense reflections: 0.131
• Weighted residual factors for significantly intense reflections: 0.3258
• Weighted residual factors for all reflections included in the refinement: 0.4238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No