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Information card for entry 4070240
Preview
| Coordinates | 4070240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H47 Cl7 N2 O2 Pd |
|---|---|
| Calculated formula | C34 H47 Cl7 N2 O2 Pd |
| SMILES | [Pd]1(OC(=CC(=[O]1)C)C)(Cl)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | A Comparative Study on (NHC)Pd(acac)Cl Complexes (NHC = N-heterocyclic carbene): Indications for the Origin of the Different Reactivity of Saturated and Unsaturated NHC in Cross-Coupling Reactions |
| Authors of publication | Winkelmann, Ole H.; Riekstins, Andrei; Nolan, Steven P.; Navarro, Oscar |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 19 |
| Pages of publication | 5809 |
| a | 15.724 ± 0.009 Å |
| b | 12.999 ± 0.006 Å |
| c | 19.596 ± 0.006 Å |
| α | 90° |
| β | 91.63 ± 0.03° |
| γ | 90° |
| Cell volume | 4004 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178591 (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 4/07/02. |
4070240.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070240.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070240.cif |
| 40652 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070240 via cif-deposit CGI script. |
4070240.cif |
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