Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312312
Preview
| Coordinates | 2312312.cif |
|---|---|
| Structure factors | 2312312.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Triaminopyrimidinediium sulfate monohydrate |
|---|---|
| Formula | C4 H11 N5 O5 S |
| Calculated formula | C4 H11 N5 O5 S |
| SMILES | S(=O)(=O)([O-])[O-].O.[nH+]1c([nH+]c(N)cc1N)N |
| Title of publication | Supramolecular interactions in some organic hydrated 2,4,6-triaminopyrimidinium carboxylate and sulfate salts. |
| Authors of publication | Sangavi, Marimuthu; Kumaraguru, Narayanasamy; McMillen, Colin D.; Butcher, Ray J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 10 |
| a | 9.0198 ± 0.0005 Å |
| b | 10.1953 ± 0.0005 Å |
| c | 9.8987 ± 0.0005 Å |
| α | 90° |
| β | 103.305 ± 0.002° |
| γ | 90° |
| Cell volume | 885.85 ± 0.08 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286517 (current) | 2023-09-26 | cif/ hkl/ Adding structures of 2312310, 2312311, 2312312, 2312313 via cif-deposit CGI script. |
2312312.cif 2312312.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.