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Information card for entry 1551189
Preview
| Coordinates | 1551189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tetraphenyl phosphonium nickel bis(diselenocatecholate) |
|---|---|
| Formula | C60 H48 Ni P2 Se4 |
| Calculated formula | C60 H48 Ni P2 Se4 |
| SMILES | c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c12c(cccc1)[Se][Ni]1([Se]2)[Se]c2c(cccc2)[Se]1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| 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 | 11.166 ± 0.0014 Å |
| b | 14.8566 ± 0.0019 Å |
| c | 14.9901 ± 0.0019 Å |
| α | 90° |
| β | 94.939 ± 0.002° |
| γ | 90° |
| Cell volume | 2477.5 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.91 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0556 |
| Weighted residual factors for all reflections included in the refinement | 0.0603 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551189.cif |
| 215644 | 2019-06-01 | cif/ Adding structures of 1551187, 1551188, 1551189, 1551190, 1551191, 1551192, 1551193 via cif-deposit CGI script. |
1551189.cif |
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Users of the data should acknowledge the original authors of the
structural data.