Information card for entry 4036353

Structure parameters

• Formula: C42 H38 B2 N2 O2 S2
• Calculated formula: C42 H38 B2 N2 O2 S2
• SMILES: c1cccc2c1c1c(c3c(s1)c(c1c4B(Nc5ccccc5c4sc1c3C)c1ccccc1)C)B(N2)c1ccccc1.CC(=O)C.CC(=O)C
• Title of publication: Synthesis and Properties of C(2h)-Symmetric BN-Heteroacenes Tailored through Aromatic Central Cores.
• Authors of publication: Wang, Xinyang; Zhang, Fan; Gao, Jianhua; Fu, Yubin; Zhao, Wuxue; Tang, Ruizhi; Zhang, Wanzheng; Zhuang, Xiaodong; Feng, Xinliang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10127 - 10133
• a: 12.0682 ± 0.0004 Å
• b: 10.3044 ± 0.0003 Å
• c: 15.0172 ± 0.0005 Å
• α: 90°
• β: 105.288 ± 0.001°
• γ: 90°
• Cell volume: 1801.39 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No