Information card for entry 4035119

Structure parameters

• Formula: C46 H30 F6 N4 O2
• Calculated formula: C46 H30 F6 N4 O2
• SMILES: FC(F)(F)c1ccc(c2nc(/C(=C(c3ccc(OC)cc3)\c3nc(nc4c3cccc4)c3ccc(cc3)C(F)(F)F)c3ccc(OC)cc3)c3c(n2)cccc3)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: 13.906 ± 0.0002 Å
• b: 16.6094 ± 0.0002 Å
• c: 16.5593 ± 0.0002 Å
• α: 90°
• β: 108.176 ± 0.002°
• γ: 90°
• Cell volume: 3633.86 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No