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Information card for entry 4123906
Preview
| Coordinates | 4123906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 B2 N6 |
|---|---|
| Calculated formula | C22 H18 B2 N6 |
| SMILES | N1B(N(c2c1cccc2)c1ncccc1)B1N(c2c(N1)cccc2)c1ncccc1 |
| Title of publication | Double N,B-Type Bidentate Boryl Ligands Enabling a Highly Active Iridium Catalyst for C-H Borylation. |
| Authors of publication | Wang, Guanghui; Xu, Liang; Li, Pengfei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 25 |
| Pages of publication | 8058 - 8061 |
| a | 11.382 ± 0.007 Å |
| b | 9.981 ± 0.006 Å |
| c | 34.66 ± 0.02 Å |
| α | 90° |
| β | 91.279 ± 0.009° |
| γ | 90° |
| Cell volume | 3937 ± 4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1056 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123906.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. |
4123906.cif |
| 140022 | 2015-07-04 | cif/ Adding structures of 4123906 via cif-deposit CGI script. |
4123906.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.