Information card for entry 4035120

Structure parameters

• Formula: C44 H24 F8 N4
• Calculated formula: C44 H24 F8 N4
• SMILES: n1c(/C(=C(/c2c3c(nc(n2)c2ccc(cc2)C(F)(F)F)cccc3)c2ccc(F)cc2)c2ccc(F)cc2)c2c(nc1c1ccc(C(F)(F)F)cc1)cccc2
• 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: 13.808 ± 0.003 Å
• b: 16.82 ± 0.003 Å
• c: 16.316 ± 0.003 Å
• α: 90°
• β: 108.35 ± 0.03°
• γ: 90°
• Cell volume: 3596.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.096
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No