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Information card for entry 4128104
Preview
| Coordinates | 4128104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H16 N6 |
|---|---|
| Calculated formula | C9 H16 N6 |
| SMILES | C1CC[NH+]=C2N1CCCN2.c1[n-]ncn1 |
| 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 | 7.7496 ± 0.0008 Å |
| b | 19.7233 ± 0.0015 Å |
| c | 7.5396 ± 0.0008 Å |
| α | 90° |
| β | 114.514 ± 0.014° |
| γ | 90° |
| Cell volume | 1048.5 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation probe | x-ray |
| 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. |
4128104.cif |
| 221234 | 2019-11-03 | cif/ Adding structures of 4128104 via cif-deposit CGI script. |
4128104.cif |
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Users of the data should acknowledge the original authors of the
structural data.