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Information card for entry 4086052
Preview
| Coordinates | 4086052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 Br N2 O |
|---|---|
| Calculated formula | C21 H21 Br N2 O |
| SMILES | [Br-].c12ccccc1[n+](Cc1ccccc1)cn2Cc1ccccc1.O |
| 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 | 9.3864 ± 0.0004 Å |
| b | 9.9323 ± 0.0004 Å |
| c | 11.3331 ± 0.0006 Å |
| α | 69.308 ± 0.004° |
| β | 80.86 ± 0.004° |
| γ | 69.207 ± 0.004° |
| Cell volume | 923.36 ± 0.08 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4086052.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. |
4086052.cif |
| 141539 | 2015-07-10 | cif/ Adding structures of 4086051, 4086052, 4086053, 4086054, 4086055, 4086056, 4086057, 4086058 via cif-deposit CGI script. |
4086052.cif |
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Users of the data should acknowledge the original authors of the
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