Information card for entry 1559377

Structure parameters

• Formula: C68 H68 Cl2 N4 O4 S2
• Calculated formula: C68 H68 Cl2 N4 O4 S2
• 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: 14.6444 ± 0.0012 Å
• b: 15.9434 ± 0.0016 Å
• c: 17.986 ± 0.0011 Å
• α: 106.356 ± 0.007°
• β: 113.691 ± 0.007°
• γ: 95.799 ± 0.008°
• Cell volume: 3578.6 ± 0.6 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: 0.2605
• Residual factor for significantly intense reflections: 0.2023
• Weighted residual factors for significantly intense reflections: 0.5001
• Weighted residual factors for all reflections included in the refinement: 0.5666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No