Information card for entry 7119550
| Formula |
C13 H23 N3 O4 |
| Calculated formula |
C13 H23 N3 O4 |
| SMILES |
O1CCCc2nnn(c2)CCOCCOCCOCC1 |
| Title of publication |
Halogen-bond-based cooperative ion-pair recognition by a crown-ether-embedded 5-iodo-1,2,3-triazole. |
| Authors of publication |
Tepper, Ronny; Schulze, Benjamin; Bellstedt, Peter; Heidler, Jan; Görls, Helmar; Jäger, Michael; Schubert, Ulrich S. |
| Journal of publication |
Chemical communications (Cambridge, England) |
| Year of publication |
2017 |
| Journal volume |
53 |
| Journal issue |
14 |
| Pages of publication |
2260 - 2263 |
| a |
4.685 ± 0.0003 Å |
| b |
9.3425 ± 0.0008 Å |
| c |
17.35 ± 0.0014 Å |
| α |
90.082 ± 0.005° |
| β |
90.335 ± 0.0007° |
| γ |
104.252 ± 0.003° |
| Cell volume |
736.01 ± 0.1 Å3 |
| Cell temperature |
133 ± 2 K |
| Ambient diffraction temperature |
133 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1093 |
| Residual factor for significantly intense reflections |
0.0936 |
| Weighted residual factors for significantly intense reflections |
0.2438 |
| Weighted residual factors for all reflections included in the refinement |
0.2528 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.14 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7119550.html
