Information card for entry 4127082

Structure parameters

• Formula: C72 H98 Br2 N2 O6
• Calculated formula: C72 H98 Br2 N2 O6
• SMILES: c1cc(ccc1C1=C2C3C(=O)N1c1c4OCCCCCCCCOc5c(N(C=3c3ccc(cc3)Br)C2=O)c(OCCCCCCCCOc1cc(c4)CCCCCCCCCCCCC)cc(c5)CCCCCCCCCCCCC)Br
• Title of publication: Highly Luminescent Encapsulated Narrow Bandgap Polymers Based on Diketopyrrolopyrrole.
• Authors of publication: Leventis, Anastasia; Royakkers, Jeroen; Rapidis, Alexandros G.; Goodeal, Niall; Corpinot, Merina K.; Frost, Jarvist M.; Bučar, Dejan-Krešimir; Blunt, Matthew Oliver; Cacialli, Franco; Bronstein, Hugo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 10.2184 ± 0.0004 Å
• b: 12.6179 ± 0.0004 Å
• c: 13.4273 ± 0.0005 Å
• α: 97.46 ± 0.003°
• β: 104.726 ± 0.003°
• γ: 98.808 ± 0.003°
• Cell volume: 1628.63 ± 0.11 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 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: 0.0561
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No