Information card for entry 4037591

Structure parameters

• Formula: C53 H27 Cl3 F6 N6
• Calculated formula: C53 H27 Cl3 F6 N6
• SMILES: c12=C(c3nc(=C(c4c5c(c(C(=c6c7c(c(n6)C(=c(c6c1cccc6)[nH]2)C(F)(F)F)cccc7)c1ccc(cc1)C#N)[nH]4)cccc5)C(F)(F)F)c1ccccc31)c1ccc(cc1)C#N.C(Cl)(Cl)Cl
• 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: 16.242 ± 0.003 Å
• b: 8.6494 ± 0.0013 Å
• c: 30.796 ± 0.005 Å
• α: 90°
• β: 91.409 ± 0.003°
• γ: 90°
• Cell volume: 4325 ± 1.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No