Information card for entry 4037596

Structure parameters

• Formula: C50 H36 Cl6 F12 N4
• Calculated formula: C50 H36 Cl6 F12 N4
• 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: 16.1709 ± 0.0011 Å
• b: 16.1709 ± 0.0011 Å
• c: 53.531 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13998.2 ± 1.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No