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Information card for entry 4518391
Preview
| Coordinates | 4518391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N2-(3,5-dimethylphenyl)-N4-methyl-N6- (3-(2-(pentafluorophenyl)vinyl)phenyl)-1,3,5-triazine-2,4,6-triamine |
|---|---|
| Formula | C26 H21 F5 N6 |
| Calculated formula | C26 H21 F5 N6 |
| SMILES | Fc1c(/C=C/c2cccc(Nc3nc(nc(n3)NC)Nc3cc(cc(c3)C)C)c2)c(F)c(F)c(F)c1F |
| Title of publication | Glass versus Crystal: A Balancing Act between Competing Intermolecular Interactions |
| Authors of publication | Laventure, Audrey; Maris, Thierry; Pellerin, Christian; Lebel, Olivier |
| Journal of publication | Crystal Growth and Design |
| Year of publication | 2017 |
| Journal volume | 17 |
| Pages of publication | 2365 - 2373 |
| a | 8.0372 ± 0.0007 Å |
| b | 9.8143 ± 0.0008 Å |
| c | 14.91 ± 0.0012 Å |
| α | 87.061 ± 0.005° |
| β | 76.319 ± 0.005° |
| γ | 84.542 ± 0.005° |
| Cell volume | 1137.04 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.069 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4518391.cif |
| 260365 | 2021-01-02 | cif/ Adding structures of 4518391 via cif-deposit CGI script. |
4518391.cif |
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Users of the data should acknowledge the original authors of the
structural data.