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Information card for entry 7240927
Preview
| Coordinates | 7240927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H18 Cl2 N4 S2 |
|---|---|
| Calculated formula | C14 H18 Cl2 N4 S2 |
| SMILES | [Cl-].S(C(=[NH2+])N)Cc1c2c(cccc2)c(CSC(=[NH2+])N)cc1.[Cl-] |
| 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 | 8.3086 ± 0.0004 Å |
| b | 27.7798 ± 0.0016 Å |
| c | 15.6569 ± 0.0007 Å |
| α | 90° |
| β | 104.734 ± 0.003° |
| γ | 90° |
| Cell volume | 3495 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1188 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.1703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
7240927.cif |
| 254493 | 2020-07-23 | cif/ Adding structures of 7240925, 7240926, 7240927, 7240928, 7240929 via cif-deposit CGI script. |
7240927.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.