Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244105
Preview
| Coordinates | 2244105.cif |
|---|---|
| Structure factors | 2244105.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Triaminopyrimidine-1,3-diium dinitrate |
|---|---|
| Formula | C4 H9 N7 O6 |
| Calculated formula | C4 H9 N7 O6 |
| SMILES | O=N(=O)[O-].O=N(=O)[O-].[nH+]1c([nH+]c(N)cc1N)N |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate |
| Authors of publication | Dilshad, Sumra; Çınar, Emine Berrin; Ali, Arif; Ahmed, Adeeba; Alam, Mohd Jane; Ahmad, Musheer; Ahmad, Aiman; Dege, Necmi; Saif, Eiad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 7.865 ± 0.0005 Å |
| b | 9.9173 ± 0.0006 Å |
| c | 12.2291 ± 0.0007 Å |
| α | 90° |
| β | 100.836 ± 0.002° |
| γ | 90° |
| Cell volume | 936.86 ± 0.1 Å3 |
| Cell temperature | 276 ± 2 K |
| Ambient diffraction temperature | 276 ± 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275667 (current) | 2022-05-27 | cif/ hkl/ Adding structures of 2244105 via cif-deposit CGI script. |
2244105.cif 2244105.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.