Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312310
Preview
| Coordinates | 2312310.cif |
|---|---|
| Structure factors | 2312310.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Triaminopyrimidinium 6-chloronicotinate dihydrate |
|---|---|
| Formula | C10 H15 Cl N6 O4 |
| Calculated formula | C10 H15 Cl N6 O4 |
| SMILES | Clc1ncc(cc1)C(=O)[O-].O.O.[nH+]1c(nc(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 | 8.3769 ± 0.0004 Å |
| b | 8.7294 ± 0.0004 Å |
| c | 9.7804 ± 0.0005 Å |
| α | 74.8391 ± 0.0017° |
| β | 79.5481 ± 0.0018° |
| γ | 78.3934 ± 0.0016° |
| Cell volume | 669.88 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
2312310.cif 2312310.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.