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Information card for entry 4066511
Preview
| Coordinates | 4066511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H20 Cl2 N2 Pd S |
|---|---|
| Calculated formula | C15 H20 Cl2 N2 Pd S |
| SMILES | [Pd]1([S](CCN2C=1N(C=C2)CCCC)c1ccccc1)(Cl)Cl |
| Title of publication | Thioether-Functionalized N-Heterocyclic Carbenes: Mono- and Bis-(S,CNHC) Palladium Complexes, Catalytic C−C Coupling, and Characterization of a Unique Ag4I4(S,CNHC)2Planar Cluster† |
| Authors of publication | Fliedel, Christophe; Braunstein, Pierre |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 21 |
| Pages of publication | 5614 |
| a | 8.1019 ± 0.0006 Å |
| b | 9.1229 ± 0.0006 Å |
| c | 12.9251 ± 0.0008 Å |
| α | 91.079 ± 0.004° |
| β | 101.68 ± 0.004° |
| γ | 112.159 ± 0.004° |
| Cell volume | 861.66 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178557 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/65. |
4066511.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066511.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066511.cif |
| 33915 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066509, 4066510, 4066511, 4066512, 4066513 via cif-deposit CGI script. |
4066511.cif |
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Users of the data should acknowledge the original authors of the
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