Information card for entry 1559376

Structure parameters

• Formula: C82 H88 Cl2 N8 O2 S5
• Calculated formula: C82 H88 Cl2 N8 O2 S5
• SMILES: s1c(C=C2C(c3c(C2=O)cc(Cl)cc3)=C(C#N)C#N)c(c2sc3c(n(C[C@H](CC)CCCC)c4c3c3c(nsn3)c3c5sc6c(c(sc6c5n(C[C@@H](CCCC)CC)c43)/C=C3/C(=C(C#N)C#N)c4c(C3=O)cc(Cl)cc4)CCCCCCCCCCC)c12)CCCCCCCCCCC.s1c(C=C2C(c3c(C2=O)cc(Cl)cc3)=C(C#N)C#N)c(c2sc3c(n(C[C@@H](CC)CCCC)c4c3c3c(nsn3)c3c5sc6c(c(sc6c5n(C[C@H](CCCC)CC)c43)/C=C3/C(=C(C#N)C#N)c4c(C3=O)cc(Cl)cc4)CCCCCCCCCCC)c12)CCCCCCCCCCC
• Title of publication: Effect of the chlorine substitution position of the end-group on intermolecular interactions and photovoltaic performance of small molecule acceptors
• Authors of publication: Li, Xiaojun; Angunawela, Indunil; Chang, Yuan; Zhou, Jiadong; Huang, He; Zhong, Lian; Liebman-Pelaez, Alex; Zhu, Chenhui; Meng, Lei; Xie, Zengqi; Ade, Harald; Yan, He; Li, Yongfang
• Journal of publication: Energy & Environmental Science
• Year of publication: 2020
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 5028 - 5038
• a: 14.699 ± 0.002 Å
• b: 17.173 ± 0.003 Å
• c: 17.727 ± 0.002 Å
• α: 65.789 ± 0.014°
• β: 65.996 ± 0.013°
• γ: 72.836 ± 0.014°
• Cell volume: 3683.8 ± 1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3262
• Residual factor for significantly intense reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.322
• Weighted residual factors for all reflections included in the refinement: 0.4378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No