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Information card for entry 4102095
Preview
| Coordinates | 4102095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H32 Cu I O P2 |
|---|---|
| Calculated formula | C39 H32 Cu I O P2 |
| SMILES | [Cu]1(I)[P](c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A Highly Efficient Palladium/Copper Cocatalytic System for Direct Arylation of Heteroarenes: An Unexpected Effect of Cu(Xantphos)I |
| Authors of publication | Jinkun Huang; Johann Chan; Ying Chen; Christopher J. Borths; Kyle D. Baucom; Robert D. Larsen; Margaret M. Faul |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 3674 - 3675 |
| a | 9.795 ± 0.003 Å |
| b | 10.039 ± 0.003 Å |
| c | 10.579 ± 0.003 Å |
| α | 104.965 ± 0.004° |
| β | 103.246 ± 0.005° |
| γ | 117.219 ± 0.004° |
| Cell volume | 817.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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 |
|---|---|---|---|
| 178766 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/20. |
4102095.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4102095.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102095.cif |
| 24931 | 2011-09-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4102095 via cif-deposit CGI script. |
4102095.cif |
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Users of the data should acknowledge the original authors of the
structural data.