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Information card for entry 1559092
Preview
| Coordinates | 1559092.cif |
|---|---|
| Structure factors | 1559092.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,6-Diamino-4-chloropyrimidine–succinic acid (2/1) |
|---|---|
| Formula | C12 H16 Cl2 N8 O4 |
| Calculated formula | C12 H16 Cl2 N8 O4 |
| SMILES | c1(cc(nc(n1)N)N)Cl.C(=O)(CCC(=O)O)O.c1(cc(nc(n1)N)N)Cl |
| Title of publication | 2,6-Diamino-4-chloropyrimidine–succinic acid (2/1) |
| Authors of publication | Chakkarapani, Nandhini; Murugan, Suganya; Ibrahim, Abdul Razak; Kavitha, Savaridasan Jose; Hemamalini, Madhukar; Rajakannan, Venkatachalam |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | x201239 |
| a | 13.2096 ± 0.0014 Å |
| b | 4.9765 ± 0.0005 Å |
| c | 13.5673 ± 0.0014 Å |
| α | 90° |
| β | 98.603 ± 0.002° |
| γ | 90° |
| Cell volume | 881.85 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559092.cif 1559092.hkl |
| 256454 | 2020-09-16 | cif/ hkl/ Adding structures of 1559092 via cif-deposit CGI script. |
1559092.cif 1559092.hkl |
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Users of the data should acknowledge the original authors of the
structural data.