Information card for entry 1543328

Structure parameters

• Chemical name: 2,3-bis(5-octylthiophen-2-yl)-5,8-di(thiophen-2-yl)quinoxaline
• Formula: C40 H46 N2 S4
• Calculated formula: C40 H46 N2 S4
• SMILES: s1cccc1c1ccc(c2sccc2)c2nc(c(nc12)c1sc(cc1)CCCCCCCC)c1sc(cc1)CCCCCCCC
• Title of publication: Synthesis, optoelectronic properties and photovoltaic performances of wide band-gap copolymers based on dibenzosilole and quinoxaline units, rivals to P3HT
• Authors of publication: Caffy, F.; Delbosc, N.; Chávez, P.; Lévêque, P.; Faure-Vincent, J.; Travers, J.-P.; Djurado, D.; Pécaut, J.; Grévin, B.; Lemaitre, N.; Leclerc, N.; Demadrille, R.
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 25
• Pages of publication: 4160
• a: 17.5664 ± 0.0003 Å
• b: 17.5664 ± 0.0003 Å
• c: 44.8654 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13844.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No