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Information card for entry 2108514
Preview
| Coordinates | 2108514.cif |
|---|---|
| Structure factors | 2108514.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H12 N6 |
|---|---|
| Calculated formula | C18 H12 N6 |
| SMILES | c1(c2ccncc2)nc(c2ccncc2)nc(c2ccncc2)n1 |
| Title of publication | Polymorphs of 2,4,6-tris(4-pyridyl)-1,3,5-triazine and their mechanical properties |
| Authors of publication | Yuan, Liangqian; Xing, Mengyao; Pan, Fangfang |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 21.3047 ± 0.0016 Å |
| b | 3.7345 ± 0.0002 Å |
| c | 35.1825 ± 0.0019 Å |
| α | 90° |
| β | 93.364 ± 0.006° |
| γ | 90° |
| Cell volume | 2794.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0989 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1433 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280060 (current) | 2022-12-29 | cif/2: Fixing Z values and formulae |
2108514.cif 2108514.hkl |
| 225413 | 2019-11-09 | cif/ hkl/ Adding structures of 2108514 via cif-deposit CGI script. |
2108514.cif 2108514.hkl |
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Users of the data should acknowledge the original authors of the
structural data.