Information card for entry 7237779

Structure parameters

• Formula: C93 H54 Cl2 N8 O4 S2
• Calculated formula: C93 H54 Cl2 N8 O4 S2
• 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: 9.186 ± 0.0004 Å
• b: 13.2712 ± 0.0005 Å
• c: 32.6386 ± 0.0013 Å
• α: 84.348 ± 0.003°
• β: 88.603 ± 0.003°
• γ: 78.751 ± 0.004°
• Cell volume: 3883.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1521
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No