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Information card for entry 4503243
Preview
| Coordinates | 4503243.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 N6 O2 |
|---|---|
| Calculated formula | C15 H18 N6 O2 |
| SMILES | n1c(nc(nc1N)c1ccc(cc1)C)N.N1C(=O)CCCC1=O |
| Title of publication | Multiple Hydrogen Bonds in the Self-Assembly of Aminotriazine and Glutarimide. Decisive Role of the Triazine Substituents |
| Authors of publication | Manzano, Blanca R.; Jalón, Félix A.; Soriano, M. Laura; Rodríguez, Ana M.; Hoz, Antonio de la; Sánchez-Migallón, Ana |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 1585 |
| a | 10.676 ± 0.0009 Å |
| b | 14.958 ± 0.001 Å |
| c | 16.073 ± 0.001 Å |
| α | 112.596 ± 0.004° |
| β | 102.455 ± 0.005° |
| γ | 93.961 ± 0.004° |
| Cell volume | 2280.8 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 | 0.1196 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1634 |
| Weighted residual factors for all reflections included in the refinement | 0.197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503243.cif |
| 179563 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32. |
4503243.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503243.cif |
| 41438 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503242, 4503243, 4503244 via cif-deposit CGI script. |
4503243.cif |
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Users of the data should acknowledge the original authors of the
structural data.