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Information card for entry 7126103
Preview
| Coordinates | 7126103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C78 H76 Cu F6 N4 O6 S2 |
|---|---|
| Calculated formula | C78 H76 Cu F6 N4 O6 S2 |
| Title of publication | [Cu(4-phenylpyridine)<sub>4</sub>(trifluoromethanesulfonate)<sub>2</sub>], a Werner complex that exhibits high selectivity for o-xylene. |
| Authors of publication | Kałuża, Adrianna M; Mukherjee, Soumya; Wang, Shi-Qiang; O'Hearn, Daniel J; Zaworotko, Michael J. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 13 |
| Pages of publication | 1940 - 1943 |
| a | 10.249 ± 0.004 Å |
| b | 13.097 ± 0.003 Å |
| c | 15.188 ± 0.004 Å |
| α | 72.156 ± 0.011° |
| β | 73.95 ± 0.016° |
| γ | 68.985 ± 0.015° |
| Cell volume | 1779.4 ± 1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1793 |
| Weighted residual factors for all reflections included in the refinement | 0.1902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71076 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126103.cif |
| 248732 | 2020-03-04 | cif/ Adding structures of 7126102, 7126103, 7126104, 7126105, 7126106 via cif-deposit CGI script. |
7126103.cif |
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Users of the data should acknowledge the original authors of the
structural data.