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Information card for entry 7060589
Preview
| Coordinates | 7060589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H22 N4 O3 S |
|---|---|
| Calculated formula | C25 H22 N4 O3 S |
| SMILES | [C@H]1([C@H]2CCc3ccccc3C2=NN1C(=S)Nc1ccc(cc1)N(=O)=O)c1ccc(cc1)OC.[C@@H]1([C@@H]2CCc3ccccc3C2=NN1C(=S)Nc1ccc(cc1)N(=O)=O)c1ccc(cc1)OC |
| 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 | 12.2131 ± 0.0006 Å |
| b | 11.3453 ± 0.0005 Å |
| c | 16.9589 ± 0.0006 Å |
| α | 90° |
| β | 101.552 ± 0.002° |
| γ | 90° |
| Cell volume | 2302.25 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0752 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
7060589.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. |
7060589.cif |
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Users of the data should acknowledge the original authors of the
structural data.