Information card for entry 1575527

Structure parameters

• Formula: C98 H118 Br2 F4 N6 O2 S4
• Calculated formula: C98 H118 Br2 F4 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: 21.186 ± 0.0006 Å
• b: 21.4353 ± 0.0006 Å
• c: 32.1951 ± 0.0008 Å
• α: 91.5233 ± 0.0008°
• β: 91.3027 ± 0.0008°
• γ: 103.598 ± 0.001°
• Cell volume: 14199.5 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1738
• Residual factor for significantly intense reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.3734
• Weighted residual factors for all reflections included in the refinement: 0.4313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.637
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No