Information card for entry 4036352

Structure parameters

• Formula: C30 H20 B2 N2 S2
• Calculated formula: C30 H20 B2 N2 S2
• SMILES: s1c2c3c4c(cccc4)NB(c3sc2c2c3c(NB(c12)c1ccccc1)cccc3)c1ccccc1
• 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: 26.563 ± 0.002 Å
• b: 5.5274 ± 0.0005 Å
• c: 20.585 ± 0.003 Å
• α: 90°
• β: 129.396 ± 0.002°
• γ: 90°
• Cell volume: 2335.6 ± 0.4 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: 0.0573
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No