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Information card for entry 4125767
Preview
| Coordinates | 4125767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H46 D2 N4 O2 |
|---|---|
| Calculated formula | C62 H46 D2 N4 O2 |
| Title of publication | Detailed Mechanistic Studies on Palladium-Catalyzed Selective C-H Olefination with Aliphatic Alkenes: A Significant Influence of Proton Shuttling. |
| Authors of publication | Deb, Arghya; Hazra, Avijit; Peng, Qian; Paton, Robert S.; Maiti, Debabrata |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 2 |
| Pages of publication | 763 - 775 |
| a | 7.411 ± 0.004 Å |
| b | 9.27 ± 0.005 Å |
| c | 33.243 ± 0.017 Å |
| α | 90° |
| β | 94.575 ± 0.007° |
| γ | 90° |
| Cell volume | 2277 ± 2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0845 |
| Residual factor for significantly intense reflections | 0.0706 |
| Weighted residual factors for significantly intense reflections | 0.146 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125767.cif |
| 193142 | 2017-03-04 | cif/ Adding structures of 4125767 via cif-deposit CGI script. |
4125767.cif |
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Users of the data should acknowledge the original authors of the
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