Information card for entry 7236455

Structure parameters

• Formula: C50 H41 N3 O2 S
• Calculated formula: C50 H41 N3 O2 S
• Title of publication: Thieno[3,4-c]pyrrole-4,6-dione as novel building block for host materials for red PhOLEDs
• Authors of publication: Kautny, Paul; Zhao, Chenyang; Schopf, Dominik; Stöger, Berthold; Horkel, Ernst; Chen, Jiangshan; Ma, Dongge; Fröhlich, Johannes; Lumpi, Daniel
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1997
• a: 16.1376 ± 0.0018 Å
• b: 16.7578 ± 0.0019 Å
• c: 15.9279 ± 0.0019 Å
• α: 90°
• β: 117.757 ± 0.003°
• γ: 90°
• Cell volume: 3811.7 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1669
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for significantly intense reflections: 1.99
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No