Information card for entry 1543330

Structure parameters

• Chemical name: 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(5-octylthiophen-2-yl)quinoxaline
• Formula: C40 H42 Br2 F2 N2 S4
• Calculated formula: C40 H42 Br2 F2 N2 S4
• SMILES: Brc1sc(c2c3nc(c(nc3c(c(F)c2F)c2sc(Br)cc2)c2sc(cc2)CCCCCCCC)c2sc(cc2)CCCCCCCC)cc1
• 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: 16.7687 ± 0.0011 Å
• b: 18.2589 ± 0.0012 Å
• c: 20.607 ± 0.0012 Å
• α: 112.675 ± 0.006°
• β: 100.139 ± 0.005°
• γ: 92.575 ± 0.005°
• Cell volume: 5686.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1857
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No