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Information card for entry 4119155
Preview
| Coordinates | 4119155.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 F |
|---|---|
| Calculated formula | C18 H15 F |
| SMILES | Fc1ccc(cc1)[C@@H](C)c1ccc2ccccc2c1 |
| Title of publication | Nickel-Catalyzed Cross Couplings of Benzylic Ammonium Salts and Boronic Acids: Stereospecific Formation of Diarylethanes via C-N Bond Activation |
| Authors of publication | Prantik Maity; Danielle M. Shacklady-McAtee; Glenn P. A. Yap; Eric R. Sirianni; Mary P. Watson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 280 - 285 |
| a | 5.9054 ± 0.0001 Å |
| b | 16.73 ± 0.0003 Å |
| c | 13.3212 ± 0.0002 Å |
| α | 90° |
| β | 96.165 ± 0.001° |
| γ | 90° |
| Cell volume | 1308.49 ± 0.04 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0259 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119155.cif |
| 178962 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91. |
4119155.cif |
| 103225 | 2014-02-27 | cif/ Adding structures of 4119155 via cif-deposit CGI script. |
4119155.cif |
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Users of the data should acknowledge the original authors of the
structural data.