Information card for entry 1559877

Structure parameters

• Chemical name: 2,2'-((5',5'''?-(4,4,9,9-Tetraoctyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b']- dithiophene-2,7-diyl)bis([2,2'-bithiophene]-5',5-diyl))- bis(methanylylidene))dimalononitrile
• Formula: C72 H82 N4 S6
• Calculated formula: C72 H82 N4 S6
• SMILES: c12cc3c(cc1c1c(cc(c4ccc(s4)c4sc(cc4)C=C(C#N)C#N)s1)C2(CCCCCCCC)CCCCCCCC)C(c1c3sc(c1)c1ccc(s1)c1sc(cc1)C=C(C#N)C#N)(CCCCCCCC)CCCCCCCC
• 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: 22.585 ± 0.003 Å
• b: 8.3154 ± 0.001 Å
• c: 17.9361 ± 0.0018 Å
• α: 90°
• β: 106.893 ± 0.006°
• γ: 90°
• Cell volume: 3223.1 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes