Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2109073
Preview
| Coordinates | 2109073.cif |
|---|---|
| Structure factors | 2109073.hkl |
| Original IUCr paper | HTML |
| Common name | cyanuric acid dihydrate |
|---|---|
| Chemical name | 1,3,5-triazine-2,4,6-triol |
| Formula | C3 H7 N3 O5 |
| Calculated formula | C3 H7 N3 O5 |
| SMILES | C1(=O)NC(=O)NC(=O)N1.O.O |
| Title of publication | New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations |
| Authors of publication | Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 8.6385 ± 0.0001 Å |
| b | 6.6817 Å |
| c | 11.6069 ± 0.0001 Å |
| α | 90° |
| β | 107.466 ± 0.001° |
| γ | 90° |
| Cell volume | 639.061 ± 0.01 Å3 |
| Cell temperature | 100 ± 0.11 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.017 |
| Residual factor for significantly intense reflections | 0.017 |
| Weighted residual factors for all reflections included in the refinement | 0.034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278939 (current) | 2022-11-04 | cif/ hkl/ Adding structures of 2109073, 2109074, 2109075 via cif-deposit CGI script. |
2109073.cif 2109073.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.