Information card for entry 4037593

Structure parameters

• Formula: C38 H20 F6 N4
• Calculated formula: C38 H20 F6 N4
• SMILES: C1(=c2c3c(c(=Cc4nc(=C(c5[nH]c(C=c6c7c(c1n6)cccc7)c1c5cccc1)C(F)(F)F)c1c4cccc1)[nH]2)cccc3)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: 5.02838 ± 0.00014 Å
• b: 15.2818 ± 0.0005 Å
• c: 17.3664 ± 0.0006 Å
• α: 90°
• β: 97.708 ± 0.007°
• γ: 90°
• Cell volume: 1322.42 ± 0.08 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 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: 0.0598
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No