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Information card for entry 4079823
Preview
| Coordinates | 4079823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H34 Cl2 N2 O6 Pd |
|---|---|
| Calculated formula | C31 H34 Cl2 N2 O6 Pd |
| SMILES | C1(N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Pd]12([CH]3C(=O)OC(=O)[CH]1=3)[CH]1C(=O)OC(=O)[CH]2=1.C(Cl)Cl |
| Title of publication | Zerovalent [Pd(NHC)(Alkene)1,2] Complexes Bearing Expanded-Ring N-Heterocyclic Carbene Ligands in Transfer Hydrogenation of Alkynes |
| Authors of publication | Hauwert, Peter; Dunsford, Jay J.; Tromp, Dorette S.; Weigand, Jan J.; Lutz, Martin; Cavell, Kingsley J.; Elsevier, Cornelis J. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 1 |
| Pages of publication | 131 |
| a | 10.1725 ± 0.0004 Å |
| b | 10.686 ± 0.0004 Å |
| c | 15.0723 ± 0.0005 Å |
| α | 74.768 ± 0.001° |
| β | 74.714 ± 0.001° |
| γ | 79.968 ± 0.001° |
| Cell volume | 1515.2 ± 0.1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178687 (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 4/07/98. |
4079823.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079823.cif |
| 74076 | 2013-02-21 | cif/ Adding structures of 4079823, 4079824, 4079825, 4079826 via cif-deposit CGI script. |
4079823.cif |
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Users of the data should acknowledge the original authors of the
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