Information card for entry 4037595

Structure parameters

• Formula: C60 H42 F6 N6
• Calculated formula: C60 H42 F6 N6
• SMILES: c12=C(c3[nH]c(C(=c4c5c(c(n4)C(=c4[nH]c(=C(c(n2)c2c1[C@@H]1CC[C@H]2C=C1)C(F)(F)F)c1c4[C@@H]2C=C[C@H]1CC2)c1ccc(cc1)C#N)[C@H]1CC[C@@H]5C=C1)C(F)(F)F)c1[C@H]2CC[C@H](C=C2)c31)c1ccc(cc1)C#N
• Title of publication: Orbital-Energy Modulation of Tetrabenzoporphyrin-Derived Non-Fullerene Acceptors for Improved Open-Circuit Voltage in Organic Solar Cells.
• Authors of publication: Jeong, Eunjeong; Takahashi, Kohtaro; Rajagopal, Shinaj K.; Koganezawa, Tomoyuki; Hayashi, Hironobu; Aratani, Naoki; Suzuki, Mitsuharu; Nguyen, Thuc-Quyen; Yamada, Hiroko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 17.947 ± 0.0016 Å
• b: 7.9948 ± 0.0007 Å
• c: 17.5113 ± 0.0016 Å
• α: 90°
• β: 116.963 ± 0.0016°
• γ: 90°
• Cell volume: 2239.5 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.0919
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No