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Information card for entry 4519094
Preview
| Coordinates | 4519094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | C14H12NO2P |
|---|---|
| Formula | C14 H12 N O2 P |
| Calculated formula | C14 H12 N O2 P |
| SMILES | [P@@](=O)(OC)(c1ccccc1C#N)c1ccccc1 |
| Title of publication | Iridium-Catalyzed Enantioselective C–H Borylation of Diarylphosphinates |
| Authors of publication | Song, Shu-Yong; Li, Yinwu; Ke, Zhuofeng; Xu, Senmiao |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 13445 - 13451 |
| a | 7.4626 ± 0.0002 Å |
| b | 8.0078 ± 0.0002 Å |
| c | 21.165 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1264.8 ± 0.06 Å3 |
| Cell temperature | 120.04 K |
| Ambient diffraction temperature | 120.04 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270233 (current) | 2021-11-03 | cif/ Adding structures of 4519094 via cif-deposit CGI script. |
4519094.cif |
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