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Information card for entry 4331226
Preview
| Coordinates | 4331226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C122 H84.24 B2 F50 In N2 Na0.76 |
|---|---|
| Calculated formula | C122 H84.237 B2 F50 In N2 Na0.763 |
| SMILES | [In][n]1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.[Na+].c1(F)ccccc1.C(c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F)C(F)(F)F)(F)(F)F.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F.n1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.Fc1ccccc1 |
| Title of publication | Interaction of In(I) and Tl(I) Cations with 2,6-Diaryl Pyridine Ligands: Cation Encapsulation within a Very Weakly Interacting N/Arene Host Environment |
| Authors of publication | Hassanatu B. Mansaray; Christina Y. Tang; Dragoslav Vidovic; Amber L. Thompson; Simon Aldridge |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 13017 - 13022 |
| a | 26.1194 ± 0.0002 Å |
| b | 12.9528 ± 0.0001 Å |
| c | 35.1578 ± 0.0003 Å |
| α | 90° |
| β | 96.8964 ± 0.0003° |
| γ | 90° |
| Cell volume | 11808.5 ± 0.16 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1653 |
| Residual factor for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections | 0.3591 |
| Weighted residual factors for significantly intense reflections | 0.3095 |
| Weighted residual factors for all reflections included in the refinement | 0.3591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9729 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4331226.cif |
| 80690 | 2013-04-08 | cif/ Adding structures of 4331226 via cif-deposit CGI script. |
4331226.cif |
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Users of the data should acknowledge the original authors of the
structural data.