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Information card for entry 1514375
Preview
| Coordinates | 1514375.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 N2 O5 Pd S |
|---|---|
| Calculated formula | C12 H12 N2 O5 Pd S |
| SMILES | c12c3cccc1ccc1[n]2[Pd](O3)(OS1(=O)=O)[O]=CN(C)C |
| Title of publication | N,O-ligated Pd(ii) complexes for catalytic alcohol oxidation |
| Authors of publication | Dornan, Laura M.; Clendenning, Gráinne M. A.; Pitak, Mateusz B.; Coles, Simon J.; Muldoon, Mark J. |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | 2526 |
| a | 19.681 ± 0.003 Å |
| b | 7.1866 ± 0.0008 Å |
| c | 20.443 ± 0.003 Å |
| α | 90° |
| β | 107.332 ± 0.002° |
| γ | 90° |
| Cell volume | 2760.2 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514375.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514375.cif |
| 121558 | 2014-08-08 | cif/ Updating files of 1514374, 1514375 Original log message: Adding full bibliography for 1514374--1514375.cif. |
1514375.cif |
| 110056 | 2014-04-18 | cif/ Adding structures of 1514374, 1514375 via cif-deposit CGI script. |
1514375.cif |
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