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Information card for entry 2312313
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| Coordinates | 2312313.cif |
|---|---|
| Structure factors | 2312313.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Triaminopyrimidinium 3,5-dinitrobenzoate dihydrate |
|---|---|
| Formula | C11 H15 N7 O8 |
| Calculated formula | C11 H15 N7 O8 |
| SMILES | [O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O.[nH+]1c(nc(N)cc1N)N.O |
| 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 | 6.977 ± 0.0002 Å |
| b | 10.5805 ± 0.0003 Å |
| c | 11.217 ± 0.0002 Å |
| α | 83.491 ± 0.002° |
| β | 87.651 ± 0.002° |
| γ | 80.623 ± 0.002° |
| Cell volume | 811.5 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2312313.cif 2312313.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.