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Information card for entry 2243348
Preview
| Coordinates | 2243348.cif |
|---|---|
| Structure factors | 2243348.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris[9,9-dihexyl-2-(5-methoxypyridin-2-yl-κ<i>N</i>)-9<i>H</i>-fluoren-3-yl-κ<i>C</i>^3^]iridium pentane monosolvate |
|---|---|
| Formula | C98 H126 Ir N3 O3 |
| Calculated formula | C98 H126 Ir N3 O3 |
| Title of publication | Phosphorescent mono- and diiridium(III) complexes cyclometalated by fluorenyl- or phenyl-pyridino ligands with bulky substituents, as prospective OLED dopants |
| Authors of publication | M'hamedi, Ahmed; Batsanov, Andrei S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| Pages of publication | 392 - 399 |
| a | 16.488 ± 0.0005 Å |
| b | 17.0003 ± 0.0005 Å |
| c | 17.0288 ± 0.0005 Å |
| α | 91.9252 ± 0.0012° |
| β | 97.8137 ± 0.0012° |
| γ | 117.349 ± 0.0011° |
| Cell volume | 4175.2 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.074 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250394 (current) | 2020-04-06 | cif/ hkl/ Adding structures of 2243348, 2243349, 2243350, 2243351 via cif-deposit CGI script. |
2243348.cif 2243348.hkl |
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Users of the data should acknowledge the original authors of the
structural data.