Information card for entry 1567342

Structure parameters

• Formula: C104 H120 Cl6 N8 O2 S4
• Calculated formula: C104 H120 Cl6 N8 O2 S4
• Title of publication: Peripheral halogenation engineering controls molecular stacking to enable highly efficient organic solar cells
• Authors of publication: Zou, Yalu; Chen, Hongbin; Bi, Xingqi; Xu, Xiaoyun; Wang, Hebin; Lin, Menglu; Ma, Zaifei; Zhang, Mingtao; Li, Chenxi; Wan, Xiangjian; Long, Guankui; Zhaoyang, Yao; Chen, Yongsheng
• Journal of publication: Energy & Environmental Science
• Year of publication: 2022
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3519 - 3533
• a: 15.4157 ± 0.0017 Å
• b: 17.5066 ± 0.0017 Å
• c: 19.617 ± 0.002 Å
• α: 95.374 ± 0.006°
• β: 102.99 ± 0.007°
• γ: 104.699 ± 0.006°
• Cell volume: 4925.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.284
• Residual factor for significantly intense reflections: 0.1337
• Weighted residual factors for significantly intense reflections: 0.2936
• Weighted residual factors for all reflections included in the refinement: 0.3449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.346
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No