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Information card for entry 4026620
Preview
| Coordinates | 4026620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H58 Cl3 Fe P Pd |
|---|---|
| Calculated formula | C58 H58 Cl3 Fe P Pd |
| SMILES | [Pd]12(Cl)([P](C(C)(C)C)(C(C)(C)C)[c]34[Fe]56789%10%11([c]%12([c]%10([c]%11([c]5([c]6%12c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)[cH]([cH]37)[cH]9[cH]48)C([CH]1=[CH2]2)c1ccccc1.C(Cl)Cl |
| Title of publication | Air-Stable Pd(R-allyl)LCl (L= Q-Phos, P(t-Bu)3, etc.) Systems for C-C/N Couplings: Insight into the Structure-Activity Relationship and Catalyst Activation Pathway |
| Authors of publication | Carin C. C. Johansson Seechurn; Sébastien L. Parisel; Thomas J. Colacot |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 7918 - 7932 |
| a | 19.8783 ± 0.0003 Å |
| b | 13.281 ± 0.0002 Å |
| c | 20.8125 ± 0.0003 Å |
| α | 90° |
| β | 117.685 ± 0.001° |
| γ | 90° |
| Cell volume | 4865.53 ± 0.13 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1187 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1859 |
| Weighted residual factors for all reflections included in the refinement | 0.2139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178445 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/66. |
4026620.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026620.cif |
| 39738 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4026620 via cif-deposit CGI script. |
4026620.cif |
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Users of the data should acknowledge the original authors of the
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