Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7121129
Preview
| Coordinates | 7121129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Chlorido(7-chloro-8-hydroxyquinolinolato-5,6-dione-?N1,?O8)(?5-pentamethylcyclopentadienyl)iridium(III) |
|---|---|
| Formula | C19 H18 Cl2 Ir N O3 |
| Calculated formula | C19 H18 Cl2 Ir N O3 |
| SMILES | c1ccc2C(=O)C(=O)C(=C3c2[n]1[Ir]1245([c]6(C)[c]1(C)[c]2([c]4(C)[c]56C)C)(O3)Cl)Cl |
| Title of publication | Quinoline-para-quinones and metals: coordination-assisted formation of quinoline-ortho-quinones. |
| Authors of publication | Kubanik, Mario; Lam, Nelson Y. S.; Holtkamp, Hannah U.; Söhnel, Tilo; Anderson, Robert F.; Jamieson, Stephen M. F.; Hartinger, Christian G. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 8 |
| Pages of publication | 992 - 995 |
| a | 14.4492 ± 0.0008 Å |
| b | 7.3746 ± 0.0004 Å |
| c | 17.1873 ± 0.0009 Å |
| α | 90° |
| β | 92.4 ± 0.002° |
| γ | 90° |
| Cell volume | 1829.82 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0315 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228107 (current) | 2019-11-17 | cif/ Updating files of 7121127, 7121128, 7121129, 7121130, 7121131 Original log message: Adding full bibliography for 7121127--7121131.cif. |
7121129.cif |
| 205098 | 2018-01-12 | cif/ Adding structures of 7121127, 7121128, 7121129, 7121130, 7121131 via cif-deposit CGI script. |
7121129.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.