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Information card for entry 4504946
Preview
| Coordinates | 4504946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cyanuric acid dihydrate |
|---|---|
| Formula | C3 H7 N3 O5 |
| Calculated formula | C3 H7 N3 O5 |
| SMILES | C1(=O)NC(=O)NC(=O)N1.O.O |
| 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 | 12.278 ± 0.002 Å |
| b | 6.6757 ± 0.0011 Å |
| c | 8.6678 ± 0.0014 Å |
| α | 90° |
| β | 115.239 ± 0.002° |
| γ | 90° |
| Cell volume | 642.63 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| 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. |
4504946.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. |
4504946.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504946.cif |
| 50065 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504946, 4504947 via cif-deposit CGI script. |
4504946.cif |
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Users of the data should acknowledge the original authors of the
structural data.