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Information card for entry 4064969
Preview
| Coordinates | 4064969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H29 I N P Pd |
|---|---|
| Calculated formula | C29 H29 I N P Pd |
| SMILES | [Pd]1(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N](CCc2c1cccc2)=C(C)C |
| Title of publication | A New Method for High-Yield Cyclopalladation of Primary and Secondary Amines. Atom-Efficient Open-to-Air Inexpensive Synthesis of Buchwald-Type Precatalysts |
| Authors of publication | Vicente, José; Saura-Llamas, Isabel; Oliva-Madrid, María-José; García-López, José-Antonio; Bautista, Delia |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 17 |
| Pages of publication | 4624 |
| a | 15.9002 ± 0.0014 Å |
| b | 12.8403 ± 0.0011 Å |
| c | 27.037 ± 0.003 Å |
| α | 90° |
| β | 107.076 ± 0.002° |
| γ | 90° |
| Cell volume | 5276.6 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0566 |
| Weighted residual factors for all reflections included in the refinement | 0.0577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178543 (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 4/06/49. |
4064969.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064969.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064969.cif |
| 33118 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064968, 4064969 via cif-deposit CGI script. |
4064969.cif |
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Users of the data should acknowledge the original authors of the
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