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Information card for entry 1551413
Preview
| Coordinates | 1551413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H15 N3 O3 Pd |
|---|---|
| Calculated formula | C21 H15 N3 O3 Pd |
| SMILES | [Pd]123N(C(=O)CC3CN3C(=[O]1)c1ccccc1C3=O)c1c3[n]2cccc3ccc1 |
| Title of publication | Activation of diverse carbon-heteroatom and carbon-carbon bonds via palladium(ii)-catalysed beta-X elimination |
| Authors of publication | Van T. Tran; John A. Gurak Jr; Kin S. Yang; Keary M. Engle |
| Journal of publication | Nature Chemistry |
| Year of publication | 2018 |
| Journal volume | 10 |
| Pages of publication | 1126 - 1133 |
| a | 15.0023 ± 0.0014 Å |
| b | 6.9693 ± 0.0009 Å |
| c | 17.7197 ± 0.0015 Å |
| α | 90° |
| β | 112.945 ± 0.002° |
| γ | 90° |
| Cell volume | 1706.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215951 (current) | 2019-06-14 | cif/ Adding structures of 1551413 via cif-deposit CGI script. |
1551413.cif |
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