Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7054830
Preview
| Coordinates | 7054830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H24 F3 Ir N6 |
|---|---|
| Calculated formula | C36 H24 F3 Ir N6 |
| SMILES | c1cccc2c3n([Ir]45([n]12)([n]1ccccc1c1ccccc41)c1ccccc1c1cccc[n]51)nc(c1ccc(cc1)C(F)(F)F)n3 |
| Title of publication | Synthesis and photoelectric performances of blue-green emitting iridium phenylpyridine complexes using N,N′-heteroaromatic ancillary ligands |
| Authors of publication | Huixia, Xu; Peng, Sun; Dan, Zhao; Tingting, Yang; Yuying, Hao; Hua, Wang; Heping, Shi; Bingshe, Xu |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 7 |
| Pages of publication | 5293 |
| a | 9.979 ± 0.005 Å |
| b | 12.906 ± 0.007 Å |
| c | 13.397 ± 0.007 Å |
| α | 94.04 ± 0.005° |
| β | 94.595 ± 0.005° |
| γ | 105.072 ± 0.005° |
| Cell volume | 1653.2 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
7054830.cif |
| 143733 | 2015-07-11 | cif/ Updating files of 7054830, 7054831, 7054832 Original log message: Adding full bibliography for 7054830--7054832.cif. |
7054830.cif |
| 135968 | 2015-05-09 | cif/ Adding structures of 7054830, 7054831, 7054832 via cif-deposit CGI script. |
7054830.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.