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Information card for entry 1551187
Preview
| Coordinates | 1551187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tetraphenyl phosphonium titanium tris(dithiocatecholate) |
|---|---|
| Formula | C66 H52 P2 S6 Ti |
| Calculated formula | C66 H52 P2 S6 Ti |
| Title of publication | Metal-Ligand Covalency Enables Room Temperature Molecular Qubit Candidates |
| Authors of publication | Fataftah, Majed S.; Krzyaniak, Matthew D.; Vlaisavljevich, Bess; Wasielewski, Michael R.; Zadrozny, Joseph; Freedman, Danna |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 13.87 ± 0.004 Å |
| b | 14.04 ± 0.004 Å |
| c | 33.318 ± 0.01 Å |
| α | 100.25 ± 0.005° |
| β | 91.957 ± 0.005° |
| γ | 119.364 ± 0.005° |
| Cell volume | 5508 ± 3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.99 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 | 0.1401 |
| Residual factor for significantly intense reflections | 0.1259 |
| Weighted residual factors for significantly intense reflections | 0.3289 |
| Weighted residual factors for all reflections included in the refinement | 0.337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.176 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215644 (current) | 2019-06-01 | cif/ Adding structures of 1551187, 1551188, 1551189, 1551190, 1551191, 1551192, 1551193 via cif-deposit CGI script. |
1551187.cif |
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Users of the data should acknowledge the original authors of the
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