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Information card for entry 1504950
Preview
| Coordinates | 1504950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C59 H66 Cl N2 Pd |
|---|---|
| Calculated formula | C56 H59 Cl N2 Pd |
| SMILES | [Pd]12(Cl)(=C3N([C@H]([C@@H](N3c3c(ccc4ccc(cc34)C(C)C)C(C)C)c3ccccc3)c3ccccc3)c3c(ccc4ccc(cc34)C(C)C)C(C)C)[CH2]=[CH]1C2c1ccccc1 |
| Title of publication | Matching the chirality of monodentate N-heterocyclic carbene ligands: a case study on well-defined palladium complexes for the asymmetric alpha-arylation of amides. |
| Authors of publication | Luan, Xinjun; Mariz, Ronaldo; Robert, Carine; Gatti, Michele; Blumentritt, Sascha; Linden, Anthony; Dorta, Reto |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 24 |
| Pages of publication | 5569 - 5572 |
| a | 13.0136 ± 0.0001 Å |
| b | 23.9021 ± 0.0002 Å |
| c | 16.2196 ± 0.0001 Å |
| α | 90° |
| β | 95.8913 ± 0.0005° |
| γ | 90° |
| Cell volume | 5018.5 ± 0.07 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504950.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504950.cif |
| 42492 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504950 via cif-deposit CGI script. |
1504950.cif |
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