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Information card for entry 7219470
Preview
| Coordinates | 7219470.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TPymT |
|---|---|
| Chemical name | 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine |
| Formula | C15 H9 N9 |
| Calculated formula | C15 H9 N9 |
| SMILES | n1c(nc(nc1c1ncccn1)c1ncccn1)c1ncccn1 |
| Title of publication | Elucidating the elusive crystal structure of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine |
| Authors of publication | Safin, Damir A.; Tumanov, Nikolay A.; Leitch, Alicea A.; Brusso, Jaclyn L.; Filinchuk, Yaroslav; Murugesu, Muralee |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 10 |
| Pages of publication | 2190 |
| a | 10.42385 ± 0.00017 Å |
| b | 10.42385 ± 0.00017 Å |
| c | 21.7533 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2046.97 ± 0.05 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor R(I) for significantly intense reflections | 13.4694 |
| Goodness-of-fit parameter for all reflections | 4.3639 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7219470.cif |
| 180525 | 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 7/21/94. |
7219470.cif |
| 133175 | 2015-03-06 | cif/ Updating files of 7219470, 7219471, 7219472, 7219473 Original log message: Adding full bibliography for 7219470--7219473.cif. |
7219470.cif |
| 130902 | 2015-02-04 | cif/ Adding structures of 7219470, 7219471, 7219472, 7219473 via cif-deposit CGI script. |
7219470.cif |
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Users of the data should acknowledge the original authors of the
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