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Information card for entry 4081856
Preview
| Coordinates | 4081856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H44 B F4 N2 P |
|---|---|
| Calculated formula | C35 H44 B F4 N2 P |
| SMILES | [P+]1(c2c(N3CCN(C13)c1ccccc1)cccc2)(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3.[B](F)(F)(F)[F-] |
| Title of publication | New Phosphine-Functionalized NHC Ligands: Discovery of an Effective Catalyst for the Room-Temperature Amination of Aryl Chlorides with Primary and Secondary Amines |
| Authors of publication | Wheaton, Craig A.; Bow, John-Paul J.; Stradiotto, Mark |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 21 |
| Pages of publication | 6148 |
| a | 11.3006 ± 0.0002 Å |
| b | 19.976 ± 0.0003 Å |
| c | 13.2786 ± 0.0002 Å |
| α | 90° |
| β | 90.086 ± 0.001° |
| γ | 90° |
| Cell volume | 2997.52 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4081856.cif |
| 178707 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18. |
4081856.cif |
| 91784 | 2013-12-13 | cif/ Adding structures of 4081856, 4081857, 4081858, 4081859 via cif-deposit CGI script. |
4081856.cif |
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Users of the data should acknowledge the original authors of the
structural data.