Information card for entry 1552978

Structure parameters

• Formula: C36 H23 F3 N4 O
• Calculated formula: C36 H23 F3 N4 O
• SMILES: Fc1c(cc(c(F)c1)c1nnn(c1)c1c(F)cc(cc1)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C#C
• 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: 10.327 ± 0.002 Å
• b: 11.834 ± 0.002 Å
• c: 23.984 ± 0.005 Å
• α: 79.88 ± 0.03°
• β: 88.92 ± 0.03°
• γ: 87.48 ± 0.03°
• Cell volume: 2882.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1848
• Residual factor for significantly intense reflections: 0.1762
• Weighted residual factors for significantly intense reflections: 0.5008
• Weighted residual factors for all reflections included in the refinement: 0.5033
• Goodness-of-fit parameter for all reflections included in the refinement: 3.898
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No