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Information card for entry 4515703
Preview
| Coordinates | 4515703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H20 N2 O6 Pd |
|---|---|
| Calculated formula | C24 H20 N2 O6 Pd |
| SMILES | [Pd]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)C)c1cc(c(cc1)C(=O)OC)C(=O)OC |
| Title of publication | Mechanistic Insights on Pd/Cu-Catalyzed Dehydrogenative Coupling of Dimethyl Phthalate |
| Authors of publication | Hirano, Masafumi; Sano, Kosuke; Kanazawa, Yuki; Komine, Nobuyuki; Maeno, Zen; Mitsudome, Takato; Takaya, Hikaru |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 5827 |
| a | 8.78 ± 0.003 Å |
| b | 10 ± 0.004 Å |
| c | 13.272 ± 0.005 Å |
| α | 101.969 ± 0.005° |
| β | 98.6857 ± 0.0018° |
| γ | 103.084 ± 0.005° |
| Cell volume | 1086.1 ± 0.7 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225837 (current) | 2019-11-10 | cif/ Adding structures of 4515703, 4515704, 4515705 via cif-deposit CGI script. |
4515703.cif |
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Users of the data should acknowledge the original authors of the
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