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Information card for entry 4503244
Preview
| Coordinates | 4503244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H35 N13 O2 |
|---|---|
| Calculated formula | C21 H35 N13 O2 |
| SMILES | n1c(nc(nc1N)N1CCCCC1)N.n1c(nc(nc1N)N1CCCCC1)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 | 12.441 ± 0.007 Å |
| b | 7.59 ± 0.004 Å |
| c | 12.84 ± 0.007 Å |
| α | 90° |
| β | 101.456 ± 0.009° |
| γ | 90° |
| Cell volume | 1188.3 ± 1.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1818 |
| Residual factor for significantly intense reflections | 0.1255 |
| Weighted residual factors for significantly intense reflections | 0.296 |
| Weighted residual factors for all reflections included in the refinement | 0.3627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
4503244.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503244.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. |
4503244.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503244.cif |
| 41438 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503242, 4503243, 4503244 via cif-deposit CGI script. |
4503244.cif |
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Users of the data should acknowledge the original authors of the
structural data.