Information card for entry 1565982

Structure parameters

• Formula: C98 H102 F6 N8 O2 S5
• Calculated formula: C98 H102 F6 N8 O2 S5
• Title of publication: Non-fullerene acceptors with direct and indirect hexa-fluorination afford >17% efficiency in polymer solar cells
• Authors of publication: Li, Guoping; Feng, Liang-Wen; Mukherjee, Subhrangsu; Jones, Leighton O.; Jacobberger, Robert M.; Huang, Wei; Young, Ryan M.; Pankow, Robert M.; Zhu, Weigang; Lu, Norman; Kohlstedt, Kevin L.; Sangwan, Vinod K.; Wasielewski, Michael R.; Hersam, Mark C.; Schatz, George C.; DeLongchamp, Dean M.; Facchetti, Antonio; Marks, Tobin J.
• Journal of publication: Energy & Environmental Science
• Year of publication: 2022
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 645 - 659
• a: 24.0563 ± 0.0004 Å
• b: 25.5964 ± 0.0004 Å
• c: 43.2943 ± 0.0007 Å
• α: 90°
• β: 93.25 ± 0.001°
• γ: 90°
• Cell volume: 26615.8 ± 0.7 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.2087
• Residual factor for significantly intense reflections: 0.1694
• Weighted residual factors for significantly intense reflections: 0.4542
• Weighted residual factors for all reflections included in the refinement: 0.4809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.783
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No