Information card for entry 1543329

Structure parameters

• Chemical name: 2,2'-(2,3-bis(5-octylthiophen-2-yl)quinoxaline-5,8-diyl)bis(5-bromothiazole)
• Formula: C38 H42 Br2 N4 S4
• Calculated formula: C38 H42 Br2 N4 S4
• SMILES: Brc1sc(nc1)c1ccc(c2nc(c3sc(cc3)CCCCCCCC)c(nc12)c1sc(cc1)CCCCCCCC)c1sc(Br)cn1
• 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: 9.0551 ± 0.0006 Å
• b: 10.0299 ± 0.0007 Å
• c: 22.0044 ± 0.0012 Å
• α: 91.596 ± 0.005°
• β: 97.865 ± 0.005°
• γ: 105.823 ± 0.006°
• Cell volume: 1900.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2292
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No