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Information card for entry 4086058
Preview
| Coordinates | 4086058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H14 Br Cu N2 |
|---|---|
| Calculated formula | C19 H14 Br Cu N2 |
| Title of publication | Mechanistic Elucidation of the Arylation of Non-SpectatorN-Heterocyclic Carbenes at Copper Using a Combined Experimental and Computational Approach |
| Authors of publication | Williams, Thomas J.; Bray, Joshua T. W.; Lake, Benjamin R. M.; Willans, Charlotte E.; Rajabi, Nasir A.; Ariafard, Alireza; Manzini, Chiara; Bellina, Fabio; Whitwood, Adrian C.; Fairlamb, Ian J. S. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 14 |
| Pages of publication | 3497 |
| a | 20.4015 ± 0.0007 Å |
| b | 3.8868 ± 0.0001 Å |
| c | 19.3384 ± 0.0007 Å |
| α | 90° |
| β | 99.332 ± 0.004° |
| γ | 90° |
| Cell volume | 1513.17 ± 0.09 Å3 |
| Cell temperature | 99.9 ± 0.4 K |
| Ambient diffraction temperature | 99.9 ± 0.4 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.217 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
4086058.cif |
| 152903 | 2015-08-05 | cif/ Updating files of 4086051, 4086052, 4086053, 4086054, 4086055, 4086056, 4086057, 4086058 Original log message: Adding full bibliography for 4086051--4086058.cif. |
4086058.cif |
| 141539 | 2015-07-10 | cif/ Adding structures of 4086051, 4086052, 4086053, 4086054, 4086055, 4086056, 4086057, 4086058 via cif-deposit CGI script. |
4086058.cif |
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Users of the data should acknowledge the original authors of the
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