Information card for entry 7221535

Structure parameters

• Formula: C42 H28 N6
• Calculated formula: C42 H28 N6
• SMILES: c1(c(C#N)nc(c(c2ccc(cc2)N(c2ccccc2)c2ccccc2)n1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)C#N
• Title of publication: Synthesis, structure, physical properties and OLED application of pyrazine–triphenylamine fused conjugated compounds
• Authors of publication: xu, liang; Zhao, Yongbiao; Long, Guankui; Wang, Yue; Zhao, Jun; Li, Dong-Sheng; Li, Junbo; Rakesh, Ganguly; Li, Yongxin; Sun, Handong; Sun, Xiaowei; Zhang, qichun
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.6775 ± 0.0002 Å
• b: 15.1101 ± 0.0002 Å
• c: 17.6845 ± 0.0003 Å
• α: 90°
• β: 106.229 ± 0.002°
• γ: 90°
• Cell volume: 3252.62 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No