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Information card for entry 1552977
Preview
| Coordinates | 1552977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 232924 (current) | 2019-11-23 | cif/ Adding structures of 1552977, 1552978 via cif-deposit CGI script. |
1552977.cif |
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Users of the data should acknowledge the original authors of the
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