Information card for entry 1557025

Structure parameters

• Formula: C42 H42 S4
• Calculated formula: C42 H42 S4
• SMILES: c1cc(cc2cc3ccc(cc3cc12)c1ccc(s1)c1sc(cc1)CCCCCC)c1ccc(s1)c1sc(cc1)CCCCCC
• 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: 23.82 ± 0.03 Å
• b: 5.837 ± 0.006 Å
• c: 12.5 ± 0.014 Å
• α: 90°
• β: 104.133 ± 0.018°
• γ: 90°
• Cell volume: 1685 ± 3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1864
• Residual factor for significantly intense reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.2407
• Weighted residual factors for all reflections included in the refinement: 0.2799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No