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Information card for entry 1543513
Preview
| Coordinates | 1543513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H21 F5 I N3 |
|---|---|
| Calculated formula | C22 H21 F5 I N3 |
| SMILES | Ic1n(nnc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Neutral iodotriazoles as scaffolds for stable halogen-bonded assemblies in solution |
| Authors of publication | Maugeri, Leonardo; Asencio-Hernández, Julia; Lébl, Tomáš; Cordes, David B.; Slawin, Alexandra M. Z.; Delsuc, Marc-André; Philp, Douglas |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 6422 |
| a | 40.169 ± 0.006 Å |
| b | 11.394 ± 0.0013 Å |
| c | 9.9435 ± 0.0012 Å |
| α | 90° |
| β | 95.318 ± 0.003° |
| γ | 90° |
| Cell volume | 4531.4 ± 1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.0403 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543513.cif |
| 187020 | 2016-10-08 | cif/ Updating files of 1543512, 1543513, 1543514, 1543515 Original log message: Adding full bibliography for 1543512--1543515.cif. |
1543513.cif |
| 183890 | 2016-06-24 | cif/ Adding structures of 1543512, 1543513, 1543514, 1543515 via cif-deposit CGI script. |
1543513.cif |
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Users of the data should acknowledge the original authors of the
structural data.