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Information card for entry 1548419
Preview
| Coordinates | 1548419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pentakis(dmso)oxotitanium(IV) triflate |
|---|---|
| Chemical name | pentakis(dimethylsulfoxide)oxotitanium(IV) trifluoromethanesulfonate |
| Formula | C12 H30 F6 O12 S7 Ti |
| Calculated formula | C12 H30 F6 O12 S7 Ti |
| SMILES | [Ti](=O)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Structure of a Hydrated Sulfonatotitanyl(IV) Complex in Aqueous Solution and the Dimethylsulfoxide Solvated Titanyl(IV) Ion in Solution and Solid State |
| Authors of publication | Daniel Lundberg; Ingmar Persson |
| Journal of publication | Journal of Solution Chemistry |
| Year of publication | 2017 |
| Journal volume | 46 |
| Pages of publication | 476 - 487 |
| a | 10.198 ± 0.005 Å |
| b | 13.495 ± 0.006 Å |
| c | 13.797 ± 0.006 Å |
| α | 99.002 ± 0.009° |
| β | 110.814 ± 0.008° |
| γ | 110.231 ± 0.008° |
| Cell volume | 1578.6 ± 1.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.0856 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.2031 |
| Weighted residual factors for all reflections included in the refinement | 0.2216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
1548419.cif |
| 204155 | 2017-12-11 | cif/ Adding structures of 1548419 via cif-deposit CGI script. |
1548419.cif |
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Users of the data should acknowledge the original authors of the
structural data.