Information card for entry 1559375

Structure parameters

• Formula: C82 H88 Cl2 N8 O2 S5
• Calculated formula: C82 H88 Cl2 N8 O2 S5
• SMILES: s1c2c(sc(/C=C3/C(c4c(C3=O)ccc(Cl)c4)=C(C#N)C#N)c2CCCCCCCCCCC)c2n(c3c4n(c5c(sc6c5sc(/C=C5/C(c7c(C5=O)ccc(Cl)c7)=C(C#N)C#N)c6CCCCCCCCCCC)c4c4nsnc4c3c12)C[C@H](CCCC)CC)C[C@H](CCCC)CC.s1c2c(sc(/C=C3/C(c4c(C3=O)ccc(Cl)c4)=C(C#N)C#N)c2CCCCCCCCCCC)c2n(c3c4n(c5c(sc6c5sc(/C=C5/C(c7c(C5=O)ccc(Cl)c7)=C(C#N)C#N)c6CCCCCCCCCCC)c4c4nsnc4c3c12)C[C@@H](CCCC)CC)C[C@@H](CCCC)CC
• 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: 13.6375 ± 0.0006 Å
• b: 15.398 ± 0.0005 Å
• c: 19.4824 ± 0.0006 Å
• α: 105.241 ± 0.003°
• β: 94.313 ± 0.004°
• γ: 99.33 ± 0.003°
• Cell volume: 3865.1 ± 0.3 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: 0.1814
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2539
• Weighted residual factors for all reflections included in the refinement: 0.3134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No