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Information card for entry 4085833
Preview
| Coordinates | 4085833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C116 H108 Cl6 Ir N9 |
|---|---|
| Calculated formula | C116 H108 Cl6 Ir N9 |
| SMILES | [Ir]123([n]4nc(n(c4c4ccccc14)c1c(cc(cc1C(C)C)c1ccccc1)c1ccccc1)c1ccccc1C)([n]1nc(n(c1c1ccccc21)c1c(cc(cc1C(C)C)c1ccccc1)c1ccccc1)c1ccccc1C)[n]1nc(n(c1c1ccccc31)c1c(cc(cc1C(C)C)c1ccccc1)c1ccccc1)c1ccccc1C.ClCCl.ClCCl.ClCCl.CCCCC |
| Title of publication | Highly Quantum Efficient Phosphorescent Sky Blue Emitters Based on Diastereomeric Iridium(III) Complexes of Atropisomeric 5-Aryl-4H-1,2,4-triazole Ligands |
| Authors of publication | Feldman, Jerald; Vo, Giang D.; McLaren, Charles D.; Gehret, Troy C.; Park, Kyung-Ho; Meth, Jeffrey S.; Marshall, Will J.; Buriak, Joseph; Bryman, Lois M.; Dobbs, Kerwin D.; Scholz, Thomas H.; Zane, Steve G. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 15 |
| Pages of publication | 3665 |
| a | 12.464 ± 0.004 Å |
| b | 19.911 ± 0.006 Å |
| c | 22.805 ± 0.01 Å |
| α | 109.212 ± 0.007° |
| β | 98.188 ± 0.007° |
| γ | 105.377 ± 0.005° |
| Cell volume | 4986 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4085833.cif |
| 154735 | 2015-09-06 | cif/ Updating files of 4085829, 4085830, 4085831, 4085832, 4085833 Original log message: Adding full bibliography for 4085829--4085833.cif. |
4085833.cif |
| 136842 | 2015-05-18 | cif/ Adding structures of 4085829, 4085830, 4085831, 4085832, 4085833 via cif-deposit CGI script. |
4085833.cif |
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Users of the data should acknowledge the original authors of the
structural data.