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Information card for entry 7060592
Preview
| Coordinates | 7060592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 N4 O3 |
|---|---|
| Calculated formula | C19 H18 N4 O3 |
| SMILES | Oc1c(/C=C/C2=C(C(N(C)[C@@]2(C)OC)=C(C#N)C#N)C#N)cccc1.O |
| 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 | 10.0578 ± 0.0009 Å |
| b | 7.1899 ± 0.0006 Å |
| c | 13.1297 ± 0.0009 Å |
| α | 90° |
| β | 102.178 ± 0.001° |
| γ | 90° |
| Cell volume | 928.1 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1452 |
| Residual factor for significantly intense reflections | 0.0843 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.891 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| 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. |
7060592.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. |
7060592.cif |
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Users of the data should acknowledge the original authors of the
structural data.