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Information card for entry 7218287
Preview
| Coordinates | 7218287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H13 F4 N3 O4 |
|---|---|
| Calculated formula | C20 H13 F4 N3 O4 |
| SMILES | Fc1c(N=N#N)c(F)c(F)c(c1F)C(=O)OCCCCOC(=O)c1ccc(cc1)C#C |
| Title of publication | Metal-free 1,3-dipolar cycloaddition polymerization via prearrangement of azide and alkyne in the solid state |
| Authors of publication | Meng, Xiao; Chen, Hao; Xu, Shu; Ma, Yuguo |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 43 |
| Pages of publication | 9983 |
| a | 7.5088 ± 0.0015 Å |
| b | 10.929 ± 0.002 Å |
| c | 12.823 ± 0.003 Å |
| α | 112.78 ± 0.03° |
| β | 93.81 ± 0.03° |
| γ | 105.56 ± 0.03° |
| Cell volume | 917.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218287.cif |
| 180513 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/82. |
7218287.cif |
| 126373 | 2014-11-06 | cif/ Updating files of 7218284, 7218285, 7218286, 7218287 Original log message: Adding full bibliography for 7218284--7218287.cif. |
7218287.cif |
| 124293 | 2014-09-27 | cif/ Adding structures of 7218284, 7218285, 7218286, 7218287 via cif-deposit CGI script. |
7218287.cif |
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Users of the data should acknowledge the original authors of the
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