Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557796
Preview
| Coordinates | 1557796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H27 F Ir N5 O3 |
|---|---|
| Calculated formula | C29 H27 F Ir N5 O3 |
| SMILES | [Ir]123(Oc4ccc(F)c5ccc[n]1c45)([n]1n(ccc1)c1ccccc31)[n]1n(c3c2cccc3)ccc1.OC.OC |
| Title of publication | Highly cytotoxic, cyclometalated iridium(iii)-5-fluoro-8-quinolinol complexes as cancer cell mitochondriotropic agents |
| Authors of publication | Qin, Li-Qin; Zou, Bi-Qun; Qin, Qi-Pin; Wang, Zhen-Feng; Yang, Lin; Tan, Ming-Xiong; Liang, Chun-Jie; Liang, Hong |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 19 |
| Pages of publication | 7832 - 7837 |
| a | 10.7444 ± 0.0008 Å |
| b | 22.9897 ± 0.0012 Å |
| c | 10.6487 ± 0.0006 Å |
| α | 90° |
| β | 96.221 ± 0.006° |
| γ | 90° |
| Cell volume | 2614.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0746 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| 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 |
|---|---|---|---|
| 257764 (current) | 2020-10-06 | cif/ Updating files of 1557795, 1557796, 1557797, 1557798 Original log message: Adding full bibliography for 1557795--1557798.cif. |
1557796.cif |
| 252861 | 2020-06-05 | cif/ Updating files of 1557795, 1557796, 1557797, 1557798 Original log message: Adding full bibliography for 1557795--1557798.cif. |
1557796.cif |
| 250763 | 2020-04-15 | cif/ Adding structures of 1557795, 1557796, 1557797, 1557798 via cif-deposit CGI script. |
1557796.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.