Information card for entry 4035118

Structure parameters

• Formula: C46 H30 F6 N4
• Calculated formula: C46 H30 F6 N4
• SMILES: FC(F)(F)c1ccc(c2nc(c3c(n2)cccc3)C(=C(c2nc(nc3c2cccc3)c2ccc(cc2)C(F)(F)F)\c2ccc(cc2)C)\c2ccc(cc2)C)cc1
• Title of publication: Facile Synthesis of π-Conjugated Quinazoline-Substituted Ethenes from 2-Ethynylanilines and Benzonitriles under Transition-Metal-Free Conditions.
• Authors of publication: Wang, Xu; Li, Jiawei; Huang, Yubing; Zhu, Jiayi; Hu, Rongrong; Wu, Wanqing; Jiang, Huanfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10453 - 10464
• a: 13.8214 ± 0.0002 Å
• b: 16.8165 ± 0.0002 Å
• c: 16.3527 ± 0.0003 Å
• α: 90°
• β: 109.358 ± 0.002°
• γ: 90°
• Cell volume: 3585.94 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No