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Information card for entry 7021779
Preview
| Coordinates | 7021779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Tki(Me3(PriPh)3)Tl BArF, Compound 1 |
|---|---|
| Formula | C138 H124 B2 F48 N6 Tl2 |
| Calculated formula | C138 H124 B2 F48 N6 Tl2 |
| Title of publication | Thallophilic interactions and Tl-aryl π-interactions are competitive with cation-cation repulsion: [LTl2L](2+) dications as salts of weakly co-ordinating anions. |
| Authors of publication | Cullinane, Jennifer; Jolleys, Andrew; Mair, Francis S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 33 |
| Pages of publication | 11971 - 11975 |
| a | 12.8319 ± 0.0004 Å |
| b | 16.0697 ± 0.0005 Å |
| c | 17.3854 ± 0.0006 Å |
| α | 98.692 ± 0.003° |
| β | 105.005 ± 0.003° |
| γ | 90.03 ± 0.002° |
| Cell volume | 3420 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0596 |
| Weighted residual factors for all reflections included in the refinement | 0.0617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.882 |
| 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 |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7021779.cif |
| 179922 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/17. |
7021779.cif |
| 87685 | 2013-08-27 | cif/ Adding structures of 7021779, 7021780 via cif-deposit CGI script. |
7021779.cif |
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Users of the data should acknowledge the original authors of the
structural data.