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Information card for entry 2108324
Preview
| Coordinates | 2108324.cif |
|---|---|
| Structure factors | 2108324.hkl |
| Original paper (by DOI) | HTML |
| Formula | C24 H22 Cl N9 O5 S |
|---|---|
| Calculated formula | C24 H22 Cl N9 O5 S |
| SMILES | S(=O)(=O)(N)c1cc(C(=O)[O-])c(NCc2occc2)cc1Cl.[nH+]1c2nc(N)c(nc2c(nc1N)N)c1ccccc1 |
| Title of publication | Triamterene‒furosemide salt: structural aspects and physicochemical evaluation |
| Authors of publication | Peng, Bo; Wang, Jian-Rong; Mei, Xuefeng |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 6 |
| a | 7.522 ± 0.005 Å |
| b | 8.11 ± 0.005 Å |
| c | 20.892 ± 0.014 Å |
| α | 92.574 ± 0.016° |
| β | 98.836 ± 0.017° |
| γ | 103.844 ± 0.016° |
| Cell volume | 1218.3 ± 1.4 Å3 |
| Cell temperature | 220 K |
| Ambient diffraction temperature | 220 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1224 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1502 |
| Weighted residual factors for all reflections included in the refinement | 0.1926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212104 (current) | 2018-11-22 | cif/ hkl/ Adding structures of 2108324 via cif-deposit CGI script. |
2108324.cif 2108324.hkl |
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Users of the data should acknowledge the original authors of the
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