Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7119549
Preview
Coordinates | 7119549.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H22 I N3 O4 |
---|---|
Calculated formula | C13 H22 I N3 O4 |
SMILES | Ic1n2nnc1CCCOCCOCCOCCOCC2 |
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 | 8.5607 ± 0.0002 Å |
b | 14 ± 0.0003 Å |
c | 14.277 ± 0.0002 Å |
α | 90° |
β | 106.91 ± 0.001° |
γ | 90° |
Cell volume | 1637.11 ± 0.06 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0166 |
Residual factor for significantly intense reflections | 0.0154 |
Weighted residual factors for significantly intense reflections | 0.0337 |
Weighted residual factors for all reflections included in the refinement | 0.0342 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7119549.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.