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Information card for entry 1520961
Preview
| Coordinates | 1520961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | complex 3 |
|---|---|
| Formula | C45 H27 B Cl8 F8 Ir N4 |
| Calculated formula | C45 H27 B Cl8 F8 Ir N4 |
| SMILES | [Ir]123([n]4c(c5c3cc(F)cc5F)cccc4)([n]3c(c4c1cc(F)cc4F)cccc3)C#[N]c1c(cccc1)c1cc(ccc1)c1ccccc1[N]#C2.ClC(Cl)Cl.ClC(Cl)Cl.ClCCl.[B](F)(F)(F)[F-] |
| Title of publication | A chelating diisocyanide ligand for cyclometalated Ir(iii) complexes with strong and tunable luminescence. |
| Authors of publication | Monti, Filippo; Baschieri, Andrea; Matteucci, Elia; Mazzanti, Andrea; Sambri, Letizia; Barbieri, Andrea; Armaroli, Nicola |
| Journal of publication | Faraday discussions |
| Year of publication | 2015 |
| Journal volume | 185 |
| Pages of publication | 233 - 248 |
| a | 9.2828 ± 0.0008 Å |
| b | 22.6451 ± 0.0019 Å |
| c | 24.351 ± 0.002 Å |
| α | 90° |
| β | 97.192 ± 0.001° |
| γ | 90° |
| Cell volume | 5078.5 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1568 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1520961.cif |
| 173770 | 2016-01-09 | cif/ Updating files of 1520961 Original log message: Adding full bibliography for 1520961.cif. |
1520961.cif |
| 140558 | 2015-07-07 | cif/ Adding structures of 1520961 via cif-deposit CGI script. |
1520961.cif |
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Users of the data should acknowledge the original authors of the
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