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Information card for entry 1543663
Preview
| Coordinates | 1543663.cif |
|---|---|
| Structure factors | 1543663.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Poly[[tetramethanolbis[4-oxo-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-6-olato]disodium]–diethyl ether–methanol (1/1/2)] |
|---|---|
| Formula | C21 H24 Cl3 N5 Na O5.5 |
| Calculated formula | C21 H24 Cl3 N5 Na O5.5 |
| SMILES | c1c(Cl)cc(Cl)c(n2c3c(c(=O)[nH]c([O-])n3)c(c3ccncc3)n2)c1Cl.CCOCC.CO.CO.CO.[Na+] |
| Title of publication | Poly[[tetramethanolbis[4-oxo-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-6-olato]disodium]–diethyl ether–methanol (1/1/2)] |
| Authors of publication | Abu Thaher, Bassam; Schollmeyer, Dieter; Laufer, Stefan |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161081 |
| a | 11.1721 ± 0.0007 Å |
| b | 8.1249 ± 0.0005 Å |
| c | 28.8799 ± 0.0018 Å |
| α | 90° |
| β | 100.213 ± 0.001° |
| γ | 90° |
| Cell volume | 2580 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.066 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| 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. |
1543663.cif 1543663.hkl |
| 282761 | 2023-04-20 | cif/1 Fixing some Z values and formulae |
1543663.cif 1543663.hkl |
| 184430 | 2016-07-13 | cif/ hkl/ Adding structures of 1543663 via cif-deposit CGI script. |
1543663.cif 1543663.hkl |
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