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Information card for entry 4078736
Preview
| Coordinates | 4078736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [Pd(dppe)(H2O)2](OTs)2 |
|---|---|
| Formula | C40 H42 O8 P2 Pd S2 |
| Calculated formula | C40 H42 O8 P2 Pd S2 |
| SMILES | [Pd]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([OH2])[OH2].S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C |
| Title of publication | Regioselective Hydromethoxycarbonylation of Terminal Alkynes Catalyzed by Palladium(II)–Tetraphos Complexes |
| Authors of publication | Oberhauser, Werner; Ienco, Andrea; Vizza, Francesco; Trettenbrein, Barbara; Oberhuber, Dennis; Strabler, Christof; Ortner, Teresa; Brüggeller, Peter |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 13 |
| Pages of publication | 4832 |
| a | 23.0836 ± 0.0003 Å |
| b | 9.2876 ± 0.0001 Å |
| c | 18.8179 ± 0.0002 Å |
| α | 90° |
| β | 95.94 ± 0.001° |
| γ | 90° |
| Cell volume | 4012.73 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0239 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0534 |
| Weighted residual factors for all reflections included in the refinement | 0.0541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078736.cif |
| 178676 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/87. |
4078736.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078736.cif |
| 66381 | 2012-09-09 | cif/ Adding structures of 4078736, 4078737, 4078738, 4078739 via cif-deposit CGI script. |
4078736.cif |
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