Information card for entry 4037592

Structure parameters

• Formula: C47 H37 Cl3 F6 N4
• Calculated formula: C47 H37 Cl3 F6 N4
• SMILES: ClC(Cl)Cl.FC(F)(F)C1=c2[nH]c(=Cc3nc(=C(c4[nH]c(c5c4[C@@H]4C=C[C@H]5CC4)C=c4nc1c1c4[C@@H]4C=C[C@H]1CC4)C(F)(F)F)c1c3[C@@H]3CC[C@H]1C=C3)c1c2[C@@H]2C=C[C@H]1CC2
• 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: 13.7267 ± 0.0003 Å
• b: 16.6061 ± 0.0003 Å
• c: 18.4124 ± 0.0003 Å
• α: 90°
• β: 106.634 ± 0.008°
• γ: 90°
• Cell volume: 4021.4 ± 0.2 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 5
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No