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Information card for entry 4503242
Preview
| Coordinates | 4503242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H16 N6 O2 |
|---|---|
| Calculated formula | C14 H16 N6 O2 |
| SMILES | O=C1NC(=O)CCC1.n1c(nc(nc1N)c1ccccc1)N |
| 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 | 9.0114 ± 0.0009 Å |
| b | 13.8878 ± 0.0015 Å |
| c | 12.4264 ± 0.0013 Å |
| α | 90° |
| β | 106.442 ± 0.002° |
| γ | 90° |
| Cell volume | 1491.6 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4503242.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. |
4503242.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503242.cif |
| 41438 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503242, 4503243, 4503244 via cif-deposit CGI script. |
4503242.cif |
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Users of the data should acknowledge the original authors of the
structural data.