Information card for entry 1575528

Structure parameters

• Formula: C98 H119 Br Cl4 N6 O2 S4
• Calculated formula: C98 H119 Br Cl4 N6 O2 S4
• Title of publication: Effect of halogen/chalcogen substitution on the dielectric constant of asymmetric acceptor alloy to improve the efficiency and stability of inverted organic photovoltaics.
• Authors of publication: Wang, Yan-Bo; Xue, Yung-Jing; Hung, Chieh-Ming; Huang, Kuo-Hsiu; Jiang, Bing-Huang; Tsai, Chia-Lin; Huang, Yu-Chi; Chen, Hong-Yi; Yang, Shang-Da; Chien, Su-Ying; Chen, Chih-Ping; Chou, Pi-Tai; Cheng, Yen-Ju
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 37
• Pages of publication: 17391 - 17407
• a: 24.5571 ± 0.0005 Å
• b: 23.4429 ± 0.0005 Å
• c: 34.5277 ± 0.0007 Å
• α: 90°
• β: 107.939 ± 0.001°
• γ: 90°
• Cell volume: 18910.9 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1676
• Residual factor for significantly intense reflections: 0.1473
• Weighted residual factors for significantly intense reflections: 0.4429
• Weighted residual factors for all reflections included in the refinement: 0.4789
• Goodness-of-fit parameter for all reflections included in the refinement: 2.153
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No