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Information card for entry 7240926
Preview
| Coordinates | 7240926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H20 Cl2 N4 S2 |
|---|---|
| Calculated formula | C12 H20 Cl2 N4 S2 |
| Title of publication | New uranium(VI) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study |
| Authors of publication | Grabias, Ewelina; Tarasiuk, Bogdan; Dołęga, Anna; Majdan, Marek |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 5.6982 ± 0.0004 Å |
| b | 6.3203 ± 0.0005 Å |
| c | 11.4318 ± 0.0008 Å |
| α | 90.47 ± 0.006° |
| β | 93.651 ± 0.005° |
| γ | 99.991 ± 0.006° |
| Cell volume | 404.56 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240926.cif |
| 254493 | 2020-07-23 | cif/ Adding structures of 7240925, 7240926, 7240927, 7240928, 7240929 via cif-deposit CGI script. |
7240926.cif |
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Users of the data should acknowledge the original authors of the
structural data.