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Information card for entry 4071338
Preview
| Coordinates | 4071338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H44 Cl6 P2 Pd |
|---|---|
| Calculated formula | C58 H44 Cl6 P2 Pd |
| SMILES | [Pd]1(Cl)(Cl)[P](C2=C(C3=C([P]1(c1ccccc1)c1ccccc1)C1c4c(cccc4)C3c3c1cccc3)C1c3ccccc3C2c2ccccc12)(c1ccccc1)c1ccccc1.ClCCl.ClCCl |
| Title of publication | Biaryl-Like CATPHOS Diphosphines via Double Diels‒Alder Cycloaddition between 1,4-Bis(diphenylphosphinoyl)buta-1,3-diyne and Anthracenes: Efficient Ligands for the Palladium-Catalyzed Amination of Aromatic Bromides and α-Arylation of Ketones |
| Authors of publication | Doherty, Simon; Knight, Julian G.; Smyth, Catherine H.; Harrington, Ross W.; Clegg, William |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 8 |
| Pages of publication | 1679 |
| a | 14.0682 ± 0.0013 Å |
| b | 12.4225 ± 0.0011 Å |
| c | 14.9801 ± 0.0014 Å |
| α | 90° |
| β | 102.862 ± 0.001° |
| γ | 90° |
| Cell volume | 2552.3 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178602 (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 4/07/13. |
4071338.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071338.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071338.cif |
| 43159 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071337, 4071338, 4071339, 4071340 via cif-deposit CGI script. |
4071338.cif |
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