Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7060593
Preview
| Coordinates | 7060593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H32 Br Cl3 N2 O3 S |
|---|---|
| Calculated formula | C35 H32 Br Cl3 N2 O3 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N1c2c(cccc2)n2cc(C)c3cccc(c23)[C@]2(C1)C[C@H](c1ccc(cc1)Br)OCC2.C(Cl)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)N1c2c(cccc2)n2cc(C)c3cccc(c23)[C@@]2(C1)C[C@@H](c1ccc(cc1)Br)OCC2.C(Cl)(Cl)Cl |
| Title of publication | Heteroleptic enantiopure Pd(ii)-complexes derived from halogen-substituted Schiff bases and 2-picolylamine: synthesis, experimental and computational characterization and investigation of the influence of chirality and halogen atoms on the anticancer activity |
| Authors of publication | Kordestani, Nazanin; Amiri Rudbari, Hadi; Correia, Isabel; Valente, Andreia; Côrte-Real, Leonor; Islam, Mohammad Khairul; Micale, Nicola; Braun, Jason D.; Herbert, David E.; Tumanov, Nikolay; Wouters, Johan; Enamullah, Mohammed |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 20 |
| Pages of publication | 9163 - 9180 |
| a | 9.5464 ± 0.0003 Å |
| b | 11.3522 ± 0.0003 Å |
| c | 16.3209 ± 0.0005 Å |
| α | 79.8713 ± 0.0009° |
| β | 82.8439 ± 0.001° |
| γ | 76.7777 ± 0.001° |
| Cell volume | 1688.44 ± 0.09 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1317 |
| Residual factor for significantly intense reflections | 0.0939 |
| Weighted residual factors for significantly intense reflections | 0.2284 |
| Weighted residual factors for all reflections included in the refinement | 0.2488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266137 (current) | 2021-06-05 | cif/ Updating files of 7060575, 7060576, 7060577, 7060578, 7060579, 7060580, 7060581, 7060582, 7060583, 7060584, 7060585, 7060586, 7060587, 7060588, 7060589, 7060590, 7060591, 7060592, 7060593, 7060594, 7060595, 7060596 Original log message: Adding full bibliography for 7060575--7060596.cif. |
7060593.cif |
| 264269 | 2021-04-17 | cif/ Adding structures of 7060575, 7060576, 7060577, 7060578, 7060579, 7060580, 7060581, 7060582, 7060583, 7060584, 7060585, 7060586, 7060587, 7060588, 7060589, 7060590, 7060591, 7060592, 7060593, 7060594, 7060595, 7060596 via cif-deposit CGI script. |
7060593.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.