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Information card for entry 4124878
Preview
| Coordinates | 4124878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 F6 O Si |
|---|---|
| Calculated formula | C15 H18 F6 O Si |
| SMILES | C1(c2ccccc2[Si](C(C)C)(C(C)C)O1)(C(F)(F)F)C(F)(F)F |
| Title of publication | Design, Synthesis, and Validation of an Effective, Reusable Silicon-Based Transfer Agent for Room-Temperature Pd-Catalyzed Cross-Coupling Reactions of Aryl and Heteroaryl Chlorides with Readily Available Aryl Lithium Reagents. |
| Authors of publication | Martinez-Solorio, Dionicio; Melillo, Bruno; Sanchez, Luis; Liang, Yong; Lam, Erwin; Houk, K. N.; Smith, 3rd, Amos B |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 6 |
| Pages of publication | 1836 - 1839 |
| a | 21.2586 ± 0.0005 Å |
| b | 8.5005 ± 0.0002 Å |
| c | 20.4725 ± 0.0005 Å |
| α | 90° |
| β | 117.999 ± 0.001° |
| γ | 90° |
| Cell volume | 3266.55 ± 0.14 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 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. |
4124878.cif |
| 177404 | 2016-03-04 | cif/ Updating files of 4124878 Original log message: Adding full bibliography for 4124878.cif. |
4124878.cif |
| 175426 | 2016-02-03 | cif/ Adding structures of 4124878 via cif-deposit CGI script. |
4124878.cif |
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Users of the data should acknowledge the original authors of the
structural data.