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Information card for entry 4078737
Preview
| Coordinates | 4078737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Pd2(CH3)2Cl2(dppcb)] |
|---|---|
| Formula | C66 H78 Cl2 N4 O4 P4 Pd2 |
| Calculated formula | C66 H78 Cl2 N4 O4 P4 Pd2 |
| SMILES | [C@H]12[P](c3ccccc3)(c3ccccc3)[Pd](C)(Cl)[P]([C@H]1[C@H]1[C@@H]2[P](c2ccccc2)(c2ccccc2)[Pd](C)([P]1(c1ccccc1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)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 | 11.4567 ± 0.0004 Å |
| b | 12.3501 ± 0.0004 Å |
| c | 12.3652 ± 0.0005 Å |
| α | 73.181 ± 0.003° |
| β | 84.086 ± 0.003° |
| γ | 76.133 ± 0.003° |
| Cell volume | 1624.85 ± 0.11 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1354 |
| Weighted residual factors for all reflections included in the refinement | 0.1448 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178676 (current) | 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. |
4078737.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078737.cif |
| 66381 | 2012-09-09 | cif/ Adding structures of 4078736, 4078737, 4078738, 4078739 via cif-deposit CGI script. |
4078737.cif |
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