Information card for entry 1543668

Structure parameters

• Formula: C38 H42 B2 N2 S2
• Calculated formula: C38 H42 B2 N2 S2
• SMILES: s1ccc2c1c1cc3c4c(ccs4)B(N(c3cc1N(B2c1ccccc1)CCCCCC)CCCCCC)c1ccccc1
• Title of publication: Angular BN-Heteroacenes with syn-Structure-Induced Promising Properties as Host Materials of Blue Organic Light-Emitting Diodes.
• Authors of publication: Zhang, Wanzheng; Zhang, Fan; Tang, Ruizhi; Fu, Yubin; Wang, Xinyang; Zhuang, Xiaodong; He, Gufeng; Feng, Xinliang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3618 - 3621
• a: 21.953 ± 0.002 Å
• b: 19.09 ± 0.002 Å
• c: 8.7353 ± 0.0009 Å
• α: 90°
• β: 108.626 ± 0.005°
• γ: 90°
• Cell volume: 3469.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No