Information card for entry 4514480

Structure parameters

• Formula: C27 H20 N4 S
• Calculated formula: C27 H20 N4 S
• SMILES: s1nc2c(c3ccc(N(c4ccc(cc4)C)c4ccc(cc4)C)cc3)ccc(c2n1)C#N
• Title of publication: New D-A-A-Configured Small-Molecule Donors for High-Efficiency Vacuum-Processed Organic Photovoltaics under Ambient Light.
• Authors of publication: Chen, Chia-Hsun; Ting, Hao-Chun; Li, Ya-Ze; Lo, Yuan-Chih; Sher, Pin-Hao; Wang, Juen-Kai; Chiu, Tien-Lung; Lin, Chi-Feng; Hsu, I-Sheng; Lee, Jiun-Haw; Liu, Shun-Wei; Wong, Ken-Tsung
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 8337 - 8349
• a: 10.2274 ± 0.0004 Å
• b: 12.2056 ± 0.0005 Å
• c: 17.6598 ± 0.0008 Å
• α: 93.504 ± 0.004°
• β: 91.057 ± 0.004°
• γ: 97.838 ± 0.003°
• Cell volume: 2179.02 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No