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Information card for entry 7222012
Preview
| Coordinates | 7222012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pdsnah |
|---|---|
| Chemical name | pdsnah |
| Formula | C36 H27 N2 O3 P Pd |
| Calculated formula | C36 H27 N2 O3 P Pd |
| SMILES | c12ccccc1C=[N]1N=C(c3c(cc4ccccc4c3)O)O[Pd]1(O2)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | ONO Pincer type Pd(II) complexes: Synthesis, crystal structure and catalytic activity towards C-2 arylation of quinoline scaffolds |
| Authors of publication | ARUMUGAM, VIGNESH; Kaminsky, Werner; Nallasamy, Dharmaraj |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.8683 ± 0.0004 Å |
| b | 21.5484 ± 0.001 Å |
| c | 15.2026 ± 0.0007 Å |
| α | 90° |
| β | 96.079 ± 0.003° |
| γ | 90° |
| Cell volume | 2888.8 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1147 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222012.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222012.cif |
| 154311 | 2015-09-05 | cif/ Adding structures of 7222011, 7222012, 7222013, 7222014 via cif-deposit CGI script. |
7222012.cif |
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Users of the data should acknowledge the original authors of the
structural data.