Information card for entry 1565022

Structure parameters

• Formula: C81 H85 F4 N9 O2 S2 Se2
• Calculated formula: C81 H85 F4 N9 O2 S2 Se2
• SMILES: n1c2c3c(n(c4c3sc3c4[se]c(c3CCCCCC)/C=C/3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)C[C@@H](CCCC)CCCCCC)c3n(c4c(sc5c4[se]c(c5CCCCCC)/C=C4/C(c5c(C4=O)cc(F)c(F)c5)=C(C#N)C#N)c3c2nn1C)C[C@H](CCCC)CCCCCC
• 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: 13.938 ± 0.001 Å
• b: 52.166 ± 0.002 Å
• c: 31.942 ± 0.001 Å
• α: 90°
• β: 99.927 ± 0.003°
• γ: 90°
• Cell volume: 22877 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3045
• Residual factor for significantly intense reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.2666
• Weighted residual factors for all reflections included in the refinement: 0.3277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No