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Information card for entry 4086057
Preview
| Coordinates | 4086057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H28 Br4 N4 Pd2 |
|---|---|
| Calculated formula | C38 H28 Br4 N4 Pd2 |
| SMILES | [Br]1[Pd]([Br][Pd]1(Br)=C1N(c2ccccc2)c2ccccc2N1c1ccccc1)(Br)=C1N(c2ccccc2)c2ccccc2N1c1ccccc1 |
| 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 | 18.5542 ± 0.0006 Å |
| b | 9.561 ± 0.0002 Å |
| c | 20.4815 ± 0.0007 Å |
| α | 90° |
| β | 99.08 ± 0.003° |
| γ | 90° |
| Cell volume | 3587.82 ± 0.19 Å3 |
| Cell temperature | 110 ± 0.14 K |
| Ambient diffraction temperature | 110 ± 0.14 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0765 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 152903 (current) | 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. |
4086057.cif |
| 141539 | 2015-07-10 | cif/ Adding structures of 4086051, 4086052, 4086053, 4086054, 4086055, 4086056, 4086057, 4086058 via cif-deposit CGI script. |
4086057.cif |
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Users of the data should acknowledge the original authors of the
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