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Information card for entry 7118176
Preview
| Coordinates | 7118176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 F |
|---|---|
| Calculated formula | C15 H13 F |
| SMILES | FC(=C(c1ccccc1)c1ccccc1)C |
| Title of publication | Catalytic C-F bond activation of geminal difluorocyclopropanes by nickel(I) complexes via a radical mechanism |
| Authors of publication | Jan Wenz; Christoph A. Rettenmeier; Hubert Wadepohl; Lutz H. Gade |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 202 |
| a | 7.74284 ± 0.00013 Å |
| b | 17.2689 ± 0.0002 Å |
| c | 8.39473 ± 0.00013 Å |
| α | 90° |
| β | 91.1751 ± 0.0015° |
| γ | 90° |
| Cell volume | 1122.23 ± 0.03 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0258 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118176.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7118176.cif |
| 171609 | 2015-12-18 | cif/ Adding structures of 7118172, 7118173, 7118174, 7118175, 7118176 via cif-deposit CGI script. |
7118176.cif |
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Users of the data should acknowledge the original authors of the
structural data.