Information card for entry 4037594

Structure parameters

• Formula: C40 H18 F12 N4
• Calculated formula: C40 H18 F12 N4
• SMILES: c12=C(c3nc(=C(c4c5c(c(C(=c6c7c(c(n6)C(=c(c6c1cccc6)[nH]2)C(F)(F)F)cccc7)C(F)(F)F)[nH]4)cccc5)C(F)(F)F)c1ccccc31)C(F)(F)F
• 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: 26.063 ± 0.009 Å
• b: 7.813 ± 0.003 Å
• c: 30.718 ± 0.01 Å
• α: 90°
• β: 94.713 ± 0.006°
• γ: 90°
• Cell volume: 6234 ± 4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2822
• Residual factor for significantly intense reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.2525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No