Information card for entry 1557026

Structure parameters

• Formula: C42 H42 S4
• Calculated formula: C42 H42 S4
• SMILES: c1cc(cc2cc3ccc(cc3cc12)c1ccc(s1)c1sc(cc1)CC(CC)CC)c1ccc(s1)c1sc(cc1)CC(CC)CC
• Title of publication: Open-circuit-voltage shift of over 0.5 V in organic photovoltaic cells induced by a minor structural difference in alkyl substituents
• Authors of publication: Suzuki, Mitsuharu; Terai, Kengo; Quinton, Cassandre; Hayashi, Hironobu; Aratani, Naoki; Yamada, Hiroko
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1825 - 1831
• a: 22.15 ± 0.003 Å
• b: 5.7413 ± 0.0007 Å
• c: 13.1188 ± 0.0016 Å
• α: 90°
• β: 95.85 ± 0.007°
• γ: 90°
• Cell volume: 1659.6 ± 0.4 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 3
• 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: 0.1411
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No