Information card for entry 1543669

Structure parameters

• Formula: C30 H22 B2 N2
• Calculated formula: C30 H22 B2 N2
• SMILES: N1c2cc3NB(c4c(c3cc2c2c(B1c1ccccc1)cccc2)cccc4)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: 28.5686 ± 0.001 Å
• b: 10.069 ± 0.0004 Å
• c: 7.7705 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2235.24 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No