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Information card for entry 4518493
Preview
| Coordinates | 4518493.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C98 H140 N6 O12 P2 Pd2 S2 |
|---|---|
| Calculated formula | C98 H140 N6 O12 P2 Pd2 S2 |
| Title of publication | Mechanistic Studies of a Pd-Catalyzed Direct Arylation En Route to Beclabuvir: Dual Role of a Tetramethylammonium Cation and an Unusual Turnover-Limiting Step |
| Authors of publication | Hang, Chao; Ramirez, Antonio; Chan, Collin; Hsiao, Yi; DelMonte, Albert J.; Simmons, Eric M. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 2460 - 2472 |
| a | 27.2621 ± 0.0009 Å |
| b | 33.0868 ± 0.0011 Å |
| c | 13.1605 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11871 ± 0.7 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 7 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261869 (current) | 2021-02-11 | cif/ Adding structures of 4518493 via cif-deposit CGI script. |
4518493.cif |
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