Information card for entry 7237774

Structure parameters

• Formula: C49 H32 N4 O3 S
• Calculated formula: C49 H32 N4 O3 S
• Title of publication: Butterfly-shaped π-extended benzothiadiazoles as promising emitting materials for white OLEDs
• Authors of publication: Wang, Zaibin; Peng, Zhixing; Huang, Kai; Lu, Ping; Wang, Yanguang
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 6706
• a: 10.1869 ± 0.0006 Å
• b: 13.2164 ± 0.0007 Å
• c: 16.2017 ± 0.001 Å
• α: 104.63 ± 0.005°
• β: 105.673 ± 0.006°
• γ: 102.379 ± 0.005°
• Cell volume: 1936.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1124
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No