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Information card for entry 1557225
Preview
| Coordinates | 1557225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H39 Br2 Cu F6 N2 O1.5 P3 |
|---|---|
| Calculated formula | C50 H39 Br2 Cu F6 N2 O1.5 P3 |
| SMILES | Brc1[n]2[Cu]3([P](c4c(Oc5c([P]3(c3ccccc3)c3ccccc3)cccc5)cccc4)(c3ccccc3)c3ccccc3)[n]3c4c(ccc(c24)cc1)ccc3Br.[P](F)(F)(F)(F)(F)[F-].O(CC)CC |
| Title of publication | Heteroleptic [Cu(P^P)(N^N)][PF6] Compounds with Isomeric Dibromo-1,10-Phenanthroline Ligands |
| Authors of publication | Nohara, Isaak; Keller, Aramis; Tarassenko, Nikolai; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E. |
| Journal of publication | Inorganics |
| Year of publication | 2020 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 4 |
| a | 15.1949 ± 0.001 Å |
| b | 18.5322 ± 0.0012 Å |
| c | 18.5423 ± 0.0013 Å |
| α | 107.867 ± 0.002° |
| β | 104.444 ± 0.002° |
| γ | 101.088 ± 0.002° |
| Cell volume | 4603.2 ± 0.5 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1557225.cif |
| 247849 | 2020-02-05 | cif/ Adding structures of 1557225 via cif-deposit CGI script. |
1557225.cif |
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Users of the data should acknowledge the original authors of the
structural data.