Information card for entry 1568456

Structure parameters

• Chemical name: ITIC-Th
• Formula: C88 H78 Br4 N4 O2 S8
• Calculated formula: C88 H78 Br4 N4 O2 S8
• SMILES: c1(cc2c(c3c(c4cc5c(c6c(c7c(cc(s7)/C=C7/C(=C(C#N)C#N)c8ccccc8C7=O)s6)C5(c5sc(cc5)CCCCCC)c5sc(cc5)CCCCCC)cc4C3(c3sc(cc3)CCCCCC)c3sc(cc3)CCCCCC)s2)s1)/C=C1/C(=C(C#N)C#N)c2ccccc2C1=O.BrCBr.BrCBr
• Title of publication: Quantitative relationships between film morphology, charge carrier dynamics, and photovoltaic performance in bulk-heterojunction binary vs. ternary acceptor blends
• Authors of publication: Zhu, Weigang; Li, Guoping; Mukherjee, Subhrangsu; Powers-Riggs, Natalia E.; Jones, Leighton O.; Gann, Eliot; Kline, R. Joseph; Herzing, Andrew; Logsdon, Jenna L.; Flagg, Lucas; Stern, Charlotte L.; Young, Ryan M.; Kohlstedt, Kevin L.; Schatz, George C.; DeLongchamp, Dean M.; Wasielewski, Michael R.; Melkonyan, Ferdinand S.; Facchetti, Antonio; Marks, Tobin J.
• Journal of publication: Energy & Environmental Science
• Year of publication: 2023
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1234 - 1250
• a: 8.7612 ± 0.0011 Å
• b: 13.2409 ± 0.0016 Å
• c: 17.624 ± 0.002 Å
• α: 93.211 ± 0.006°
• β: 98.646 ± 0.006°
• γ: 97.221 ± 0.006°
• Cell volume: 1999.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.041
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No