Information card for entry 1559878

Structure parameters

• Chemical name: 2,2'-((5',5'''?-(6,6,12,12-Tetraoctyl-6,12-dihydroindeno[1,2-b]- fluorene-2,8-diyl)bis([2'',2'''-bithiophene]-5'',5'-diyl))bis- (methanylylidene))dimalononitrile
• Formula: C76 H86 N4 S4
• Calculated formula: C76 H86 N4 S4
• Title of publication: Low-bandgap push‒pull molecules in polymer matrices for use in thin-film organic photovoltaic devices
• Authors of publication: Brunner, Pierre-Louis M.; Beaudoin, Daniel; Heskia, Alice; Maris, Thierry; Dubois, Marc-André; Wuest, James D.
• Journal of publication: Canadian Journal of Chemistry
• Year of publication: 2020
• Journal volume: 98
• Pages of publication: 564 - 574
• a: 11.4541 ± 0.0003 Å
• b: 13.8929 ± 0.0003 Å
• c: 22.6243 ± 0.0006 Å
• α: 86.6407 ± 0.0015°
• β: 80.1601 ± 0.0014°
• γ: 69.4562 ± 0.0012°
• Cell volume: 3321.66 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1137
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2893
• Weighted residual factors for all reflections included in the refinement: 0.3025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes