Information card for entry 7123408

Structure parameters

• Formula: C50 H33 O2 S
• Calculated formula: C47 H30 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: 14.6939 ± 0.0003 Å
• b: 15.677 ± 0.0003 Å
• c: 31.8617 ± 0.0006 Å
• α: 90°
• β: 94.2707 ± 0.0016°
• γ: 90°
• Cell volume: 7319.2 ± 0.2 ų
• Cell temperature: 298.2 ± 0.3 K
• Ambient diffraction temperature: 298.2 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.1072
• Weighted residual factors for significantly intense reflections: 0.3161
• Weighted residual factors for all reflections included in the refinement: 0.3233
• Goodness-of-fit parameter for all reflections included in the refinement: 2.691
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No