Information card for entry 4127083

Structure parameters

• Formula: C49 H49 Br2 Cl9 N2 O6
• Calculated formula: C49 H49 Br2 Cl9 N2 O6
• 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: 13.9883 ± 0.0004 Å
• b: 14.4112 ± 0.0005 Å
• c: 16.5507 ± 0.0006 Å
• α: 76.438 ± 0.003°
• β: 66.324 ± 0.003°
• γ: 62.151 ± 0.003°
• Cell volume: 2697.17 ± 0.18 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0523
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No