Information card for entry 1501902

Structure parameters

• Chemical name: 5,5'-Dioctyl-[3,3']bi[thieno[3,4-c]pyrrolyl]-4,6,4',6'-tetraone
• Formula: C28 H36 N2 O4 S2
• Calculated formula: C28 H36 N2 O4 S2
• SMILES: CCCCCCCCN1C(=O)c2c(C1=O)csc2c1scc2c1C(=O)N(C2=O)CCCCCCCC
• 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: 4.9317 ± 0.0001 Å
• b: 8.7095 ± 0.0002 Å
• c: 16.1625 ± 0.0004 Å
• α: 74.714 ± 0.001°
• β: 85.557 ± 0.001°
• γ: 77.087 ± 0.001°
• Cell volume: 652.6 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0319
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No