Information card for entry 4122375

Structure parameters

• Formula: C26 H19 F3 N2 O2
• Calculated formula: C26 H19 F3 N2 O2
• Title of publication: Cu(II)-Mediated Ortho C-H Alkynylation of (Hetero)Arenes with Terminal Alkynes.
• Authors of publication: Shang, Ming; Wang, Hong-Li; Sun, Shang-Zheng; Dai, Hui-Xiong; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 33
• Pages of publication: 11590 - 11593
• a: 20.238 ± 0.007 Å
• b: 7.02 ± 0.002 Å
• c: 16.081 ± 0.005 Å
• α: 90°
• β: 104.318 ± 0.007°
• γ: 90°
• Cell volume: 2213.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No