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Information card for entry 4504947
Preview
| Coordinates | 4504947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cyanuric acid DMF solvate |
|---|---|
| Formula | C6 H10 N4 O4 |
| Calculated formula | C6 H10 N4 O4 |
| SMILES | O=C1NC(=O)NC(=O)N1.O=CN(C)C |
| Title of publication | Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical Crystal Polymorphism |
| Authors of publication | Lewis, Thomas C.; Tocher, Derek A.; Price, Sarah L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 983 |
| a | 6.297 ± 0.004 Å |
| b | 7.674 ± 0.004 Å |
| c | 10.557 ± 0.006 Å |
| α | 74.94 ± 0.008° |
| β | 87.597 ± 0.009° |
| γ | 67.677 ± 0.008° |
| Cell volume | 454.8 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 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. |
4504947.cif |
| 179584 | 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 4/50/49. |
4504947.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504947.cif |
| 50065 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504946, 4504947 via cif-deposit CGI script. |
4504947.cif |
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Users of the data should acknowledge the original authors of the
structural data.