Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7040755
Preview
| Coordinates | 7040755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [(4,4'-diphenyl-2,2'-bipyridine)-bis-(2-[(1,1'-biphenyl)-3-yl]pyridine)-iridium(III)] hexafluorophosphate |
|---|---|
| Formula | C57 H42 Cl2 F6 Ir N4 P |
| Calculated formula | C57 H42 Cl2 F6 Ir N4 P |
| SMILES | c12ccc(cc1c1cccc[n]1[Ir]132(c2ccc(cc2c2cccc[n]32)c2ccccc2)[n]2ccc(cc2c2cc(cc[n]12)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Phenyl substitution of cationic bis-cyclometalated iridium(iii) complexes for iTMC-LEECs. |
| Authors of publication | Suhr, Kristin J.; Bastatas, Lyndon D.; Shen, Yulong; Mitchell, Lauren A.; Frazier, Gary A.; Taylor, David W.; Slinker, Jason D.; Holliday, Bradley J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 44 |
| Pages of publication | 17807 - 17823 |
| a | 18.052 ± 0.008 Å |
| b | 12.858 ± 0.006 Å |
| c | 26.756 ± 0.009 Å |
| α | 90° |
| β | 128.806 ± 0.019° |
| γ | 90° |
| Cell volume | 4840 ± 4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190195 (current) | 2017-01-09 | cif/ Updating files of 7040751, 7040752, 7040753, 7040754, 7040755, 7040756, 7040757 Original log message: Adding full bibliography for 7040751--7040757.cif. |
7040755.cif |
| 186817 | 2016-09-28 | cif/ Adding structures of 7040751, 7040752, 7040753, 7040754, 7040755, 7040756, 7040757 via cif-deposit CGI script. |
7040755.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.