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Information card for entry 4031992
Preview
| Coordinates | 4031992.cif |
|---|---|
| Structure factors | 4031992.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H3 N2 O2 S Tl |
|---|---|
| Calculated formula | C4 H3 N2 O2 S Tl |
| SMILES | [Tl+].O=C1NC(=S)NC([O-])=C1 |
| Title of publication | Crystal structure of thalium(I) 2-thiobarbiturate |
| Authors of publication | N.N. Golovnev; M.S. Molokeev |
| Journal of publication | Russian Journal of Inorganic Chemistry |
| Year of publication | 2016 |
| Journal volume | 61 |
| Journal issue | 4 |
| Pages of publication | 463 - 467 |
| a | 11.24141 ± 0.00073 Å |
| b | 3.94441 ± 0.00025 Å |
| c | 14.83809 ± 0.00088 Å |
| α | 90° |
| β | 99.452 ± 0.0024° |
| γ | 90° |
| Cell volume | 649 ± 0.07 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor R(I) for significantly intense reflections | 1.379 |
| Goodness-of-fit parameter for all reflections | 1.452 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~~2~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031992.cif 4031992.hkl |
| 205493 | 2018-01-23 | cif/ Removing the _chemical_name_mineral data item that contains an empty value from multiple files. |
4031992.cif 4031992.hkl |
| 183464 | 2016-06-14 | cif/ hkl/ Adding structures of 4031992 via cif-deposit CGI script. |
4031992.cif 4031992.hkl |
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Users of the data should acknowledge the original authors of the
structural data.