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Information card for entry 4088405
Preview
| Coordinates | 4088405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H28 B2 Br Fe N8 |
|---|---|
| Calculated formula | C20 H28 B2 Br Fe N8 |
| SMILES | Br[Fe]123=C4N5C=CN4[B](N4C=2N(CCN2C=3N([B](N3C=1N(C=C3)CC5)(C)C)C=C2)C=C4)(C)C |
| Title of publication | Synthesis of Fully Aliphatic Aziridines with a Macrocyclic Tetracarbene Iron Catalyst |
| Authors of publication | Chandrachud, Preeti P.; Bass, Heather M.; Jenkins, David M. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 11 |
| Pages of publication | 1652 |
| a | 9.6051 ± 0.0002 Å |
| b | 8.1176 ± 0.0002 Å |
| c | 29.378 ± 0.0007 Å |
| α | 90° |
| β | 94.962 ± 0.001° |
| γ | 90° |
| Cell volume | 2282.03 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237549 (current) | 2019-11-24 | cif/ Adding structures of 4088405, 4088406 via cif-deposit CGI script. |
4088405.cif |
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Users of the data should acknowledge the original authors of the
structural data.