Information card for entry 7123409

Structure parameters

• Formula: C31 H22 O2 S
• Calculated formula: C31 H22 O2 S
• Title of publication: Highly Efficient Deep-Blue OLEDs Based on Hybridized Local and Charge-Transfer Emitters Bearing Pyrene as the Structural Unit
• Authors of publication: Fu, Caixia; Luo, Shuai; Li, Zhenzhen; Ai, Xin; Pang, Zhenguo; Li, Chuan; Chen, Kuan; Zhou, Liang; Li, Feng; Huang, Yan; Lu, Zhiyun
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.0078 ± 0.0004 Å
• b: 8.233 ± 0.0004 Å
• c: 19.2322 ± 0.0008 Å
• α: 95.987 ± 0.004°
• β: 94.228 ± 0.004°
• γ: 117.409 ± 0.005°
• Cell volume: 1108.78 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No