Information card for entry 1501903

Structure parameters

• Formula: C35 H37 Br2 Cl3 N4 O4 S3
• Calculated formula: C35 H37 Br2 Cl3 N4 O4 S3
• SMILES: Brc1sc(c2c3nsnc3c(cc2)c2sc(Br)c3c2C(=O)N(C3=O)CCCCCCCC)c2c1C(=O)N(C2=O)CCCCCCCC.C(Cl)(Cl)Cl
• Title of publication: Synthesis and characterization of 5-octylthieno[3,4-c]pyrrole-4,6-dione derivatives as new monomers for conjugated copolymers.
• Authors of publication: Berrouard, Philippe; Grenier, François; Pouliot, Jean-Rémi; Gagnon, Eric; Tessier, Christian; Leclerc, Mario
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 38 - 41
• a: 6.9848 ± 0.0008 Å
• b: 17.225 ± 0.0019 Å
• c: 17.991 ± 0.002 Å
• α: 71.97 ± 0.001°
• β: 84.512 ± 0.001°
• γ: 78.304 ± 0.001°
• Cell volume: 2014.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.279
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No