Information card for entry 4035117

Structure parameters

• Formula: C52 H42 F6 N4 O0
• Calculated formula: C52 H42 F6 N4
• SMILES: n1c2c(c(nc1c1ccc(cc1)C(F)(F)F)C(=C(c1nc(nc3c1cccc3)c1ccc(cc1)C(F)(F)F)\c1ccc(cc1)C(C)(C)C)\c1ccc(cc1)C(C)(C)C)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: 12.3901 ± 0.0015 Å
• b: 12.9753 ± 0.0015 Å
• c: 15.7398 ± 0.0015 Å
• α: 81.13 ± 0.003°
• β: 81.169 ± 0.003°
• γ: 66.314 ± 0.004°
• Cell volume: 2277.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1667
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2694
• Weighted residual factors for all reflections included in the refinement: 0.3493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No