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Information card for entry 1554361
Preview
| Coordinates | 1554361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H31 Cl3 N2 Pd |
|---|---|
| Calculated formula | C28 H31 Cl3 N2 Pd |
| SMILES | c12ccccc1c1ccc3CCCC4c3[n]1[Pd]2([N]=4c1c(cccc1C(C)C)C(C)C)Cl.C(Cl)Cl |
| Title of publication | Unsymmetrical CNN-palladacycles with geometry-constrained iminopyridyl ligands: an efficient precatalyst in Suzuki coupling for accessing 1,1-diarylalkanes from secondary benzylic bromides |
| Authors of publication | Jin, Liqun; Wei, Wei; Sun, Nan; Hu, Baoxiang; Shen, Zhenlu; Hu, Xinquan |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 16 |
| Pages of publication | 2484 |
| a | 10.3174 ± 0.0005 Å |
| b | 12.4692 ± 0.0006 Å |
| c | 20.4932 ± 0.001 Å |
| α | 90° |
| β | 96.89 ± 0.001° |
| γ | 90° |
| Cell volume | 2617.4 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0291 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237157 (current) | 2019-11-24 | cif/ Adding structures of 1554361, 1554362, 1554363, 1554364 via cif-deposit CGI script. |
1554361.cif |
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Users of the data should acknowledge the original authors of the
structural data.