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Information card for entry 4128106
Preview
| Coordinates | 4128106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H30 N8 |
|---|---|
| Calculated formula | C17 H30 N8 |
| Title of publication | Taming Ambident Triazole Anions: Regioselective Ion Pairing Catalyzes Direct N-Alkylation with Atypical Regioselectivity. |
| Authors of publication | Dale, Harvey J. A.; Hodges, George R.; Lloyd-Jones, Guy C |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 17 |
| Pages of publication | 7181 - 7193 |
| a | 9.6261 ± 0.0005 Å |
| b | 10.341 ± 0.0005 Å |
| c | 10.588 ± 0.0006 Å |
| α | 86.497 ± 0.004° |
| β | 82.129 ± 0.004° |
| γ | 67.729 ± 0.005° |
| Cell volume | 966.1 ± 0.09 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4128106.cif |
| 221236 | 2019-11-03 | cif/ Adding structures of 4128106 via cif-deposit CGI script. |
4128106.cif |
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Users of the data should acknowledge the original authors of the
structural data.