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Information card for entry 1518787
Preview
| Coordinates | 1518787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H46 F6 Ir N4 O P |
|---|---|
| Calculated formula | C58 H46 F6 Ir N4 O P |
| SMILES | [Ir]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1c3c(cc(c1)c1ccccc1)c1ccccc1)[n]1ccccc1c1c2c(cc(c1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].OCC |
| Title of publication | Exceptionally long-lived light-emitting electrochemical cells: multiple intra-cation π-stacking interactions in [Ir(C^N)2(N^N)][PF6] emitters |
| Authors of publication | Bünzli, Andreas M.; Constable, Edwin C.; Housecroft, Catherine E.; Prescimone, Alessandro; Zampese, Jennifer A.; Longo, Giulia; Gil-Escrig, Lidón; Pertegás, Antonio; Ortí, Enrique; Bolink, Henk J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 5 |
| Pages of publication | 2843 |
| a | 13.128 ± 0.0006 Å |
| b | 37.8916 ± 0.0017 Å |
| c | 10.29 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5118.7 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518787.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518787.cif |
| 138500 | 2015-06-07 | cif/ Updating files of 1518786, 1518787, 1518788, 1518789 Original log message: Adding full bibliography for 1518786--1518789.cif. |
1518787.cif |
| 133591 | 2015-03-07 | cif/ Adding structures of 1518786, 1518787, 1518788, 1518789 via cif-deposit CGI script. |
1518787.cif |
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