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Information card for entry 4069891
Preview
| Coordinates | 4069891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C33 H28 O4 P2 |
|---|---|
| Calculated formula | C33 H28 O4 P2 |
| SMILES | P(=O)(c1cccc(OC)c1C#CP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O |
| Title of publication | Synthesis of Biaryl Diphosphines via a Stepwise Regioselective Double Diels−Alder Cycloaddition−Elimination Sequence: Efficient Ligands for the Palladium-Catalyzed Amination of Aromatic Bromides |
| Authors of publication | Doherty, Simon; Smyth, Catherine H.; Harrington, Ross W.; Clegg, William |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 17 |
| Pages of publication | 5273 |
| a | 9.7015 ± 0.0009 Å |
| b | 12.129 ± 0.0007 Å |
| c | 12.8851 ± 0.0007 Å |
| α | 102.24 ± 0.005° |
| β | 108.633 ± 0.007° |
| γ | 98.63 ± 0.006° |
| Cell volume | 1364.67 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4069891.cif |
| 178587 | 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 4/06/98. |
4069891.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069891.cif |
| 40501 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069891, 4069892, 4069893, 4069894 via cif-deposit CGI script. |
4069891.cif |
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Users of the data should acknowledge the original authors of the
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