Information card for entry 1565021

Structure parameters

• Formula: C88 H99 F4 N9 O3 S2 Se2
• Calculated formula: C88 H99 F4 N9 O3 S2 Se2
• Title of publication: Regiospecific <i>N</i>-alkyl substitution tunes the molecular packing of high-performance non-fullerene acceptors.
• Authors of publication: Qi, Feng; Jones, Leighton O.; Jiang, Kui; Jang, Sei-Hum; Kaminsky, Werner; Oh, Jiyeon; Zhang, Hongna; Cai, Zongwei; Yang, Changduk; Kohlstedt, Kevin L.; Schatz, George C.; Lin, Francis R.; Marks, Tobin J.; Jen, Alex K.-Y.
• Journal of publication: Materials horizons
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 403 - 410
• a: 18.8244 ± 0.0012 Å
• b: 29.3244 ± 0.0018 Å
• c: 31.439 ± 0.002 Å
• α: 90°
• β: 95.951 ± 0.003°
• γ: 90°
• Cell volume: 17261.2 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1362
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No