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Information card for entry 1547210
Preview
| Coordinates | 1547210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Triamterene |
|---|---|
| Chemical name | 6-phenylpteridine-2,4,7-triamine |
| Formula | C12 H11 N7 |
| Calculated formula | C12 H11 N7 |
| SMILES | c1(ccccc1)c1c(N)nc2c(c(nc(n2)N)N)n1 |
| Title of publication | Using crystallography, topology and graph set analysis for the description of the hydrogen bond network of triamterene: A rational approach to solid form selection |
| Authors of publication | Rehman, A.; Delori, A.; Hughes, D. S.; Jones, W. |
| Journal of publication | Chemistry Central Journal |
| Year of publication | 2017 |
| Journal volume | 63 |
| Pages of publication | 11 |
| a | 7.4432 ± 0.0015 Å |
| b | 9.993 ± 0.002 Å |
| c | 16.648 ± 0.003 Å |
| α | 77.55 ± 0.02° |
| β | 87.54 ± 0.03° |
| γ | 87.09 ± 0.03° |
| Cell volume | 1206.9 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547210.cif |
| 200975 | 2017-09-18 | cif/ Adding structures of 1547210 via cif-deposit CGI script. |
1547210.cif |
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Users of the data should acknowledge the original authors of the
structural data.