Information card for entry 1552977

Structure parameters

• Formula: C16 H6 F4 N4 O2
• Calculated formula: C16 H6 F4 N4 O2
• SMILES: O=N(=O)c1c(F)cc(F)c(n2nnc(c2)c2c(F)cc(F)c(c2)C#C)c1
• Title of publication: Intramolecular C‒H⋯F hydrogen bonding-induced 1,2,3-triazole-based foldamers
• Authors of publication: Liu, Yan-Hua; Zhang, Liang; Xu, Xiao-Na; Li, Zhi-Ming; Zhang, Dan-Wei; Zhao, Xin; Li, Zhan-Ting
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 5
• Pages of publication: 494
• a: 14.965 ± 0.003 Å
• b: 8.119 ± 0.0016 Å
• c: 13.829 ± 0.003 Å
• α: 90°
• β: 116.87 ± 0.03°
• γ: 90°
• Cell volume: 1498.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No