Information card for entry 1559374

Structure parameters

• Formula: C68 H68 Cl2 N4 O4 S2
• Calculated formula: C68 H68 Cl2 N4 O4 S2
• SMILES: s1c2c3c(OC)c4C(c5c(sc(c5)/C=C/5C(=O)c6c(C5=C(C#N)C#N)ccc(Cl)c6)c4c(OC)c3C(c2cc1/C=C1\C(=O)c2c(ccc(Cl)c2)C1=C(C#N)C#N)(CCCCCC)CCCCCC)(CCCCCC)CCCCCC
• 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: 13.3351 ± 0.0004 Å
• b: 16.6987 ± 0.0004 Å
• c: 17.3392 ± 0.0003 Å
• α: 88.307 ± 0.002°
• β: 76.712 ± 0.002°
• γ: 82.866 ± 0.002°
• Cell volume: 3728.61 ± 0.16 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 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: 0.1041
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.274
• Weighted residual factors for all reflections included in the refinement: 0.2882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No