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Information card for entry 2312311
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| Coordinates | 2312311.cif |
|---|---|
| Structure factors | 2312311.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Triaminopyrimidinediium pyridine-2,6-dicarboxylate dihydrate |
|---|---|
| Formula | C11 H16 N6 O6 |
| Calculated formula | C11 H16 N6 O6 |
| SMILES | O=C([O-])c1nc(ccc1)C(=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 | 8.2567 ± 0.001 Å |
| b | 12.7736 ± 0.0014 Å |
| c | 13.2612 ± 0.0017 Å |
| α | 90° |
| β | 102.433 ± 0.005° |
| γ | 90° |
| Cell volume | 1365.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2312311.cif 2312311.hkl |
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Users of the data should acknowledge the original authors of the
structural data.