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Information card for entry 4064112
Preview
| Coordinates | 4064112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H44 Br2 Cl6 N4 O4 P2 Pd |
|---|---|
| Calculated formula | C31 H44 Br2 Cl6 N4 O4 P2 Pd |
| SMILES | [Pd](Br)(Br)([P](O)(c1n(ccn1)c1c(OC)cccc1)C(C)(C)C)[P](O)(C(C)(C)C)c1n(ccn1)c1ccccc1OC.ClCCl.ClCCl.ClCCl |
| Title of publication | Preparation of New Buchwald-Type Secondary Phosphine Oxide Ligands and Applications in Suzuki−Miyaura Reactions |
| Authors of publication | Hu, Dan-Fu; Weng, Chia-Ming; Hong, Fung-E |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1139 |
| a | 10.7115 ± 0.0008 Å |
| b | 13.4221 ± 0.001 Å |
| c | 16.4598 ± 0.0012 Å |
| α | 69.137 ± 0.007° |
| β | 83.972 ± 0.006° |
| γ | 72.689 ± 0.007° |
| Cell volume | 2111.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178535 (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 4/06/41. |
4064112.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064112.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064112.cif |
| 32785 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064109, 4064110, 4064111, 4064112, 4064113, 4064114 via cif-deposit CGI script. |
4064112.cif |
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Users of the data should acknowledge the original authors of the
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