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Information card for entry 4514020
Preview
| Coordinates | 4514020.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 I N3 O3 |
|---|---|
| Calculated formula | C18 H16 I N3 O3 |
| SMILES | Ic1n(nnc1c1ccc(cc1)C(=O)OC)Cc1ccc(OC)cc1 |
| Title of publication | Unusual C-I···O Halogen Bonding in Triazole Derivatives: Gelation Solvents at Two Extremes of Polarity and Formation of Superorganogels. |
| Authors of publication | Huang, Yaodong; Li, Huimin; Li, Ziyan; Zhang, Yan; Cao, Wenwen; Wang, Luyuan; Liu, Shuxue |
| Journal of publication | Langmuir : the ACS journal of surfaces and colloids |
| Year of publication | 2017 |
| Journal volume | 33 |
| Journal issue | 1 |
| Pages of publication | 311 - 321 |
| a | 12.25 ± 0.002 Å |
| b | 8.7012 ± 0.0017 Å |
| c | 16.867 ± 0.003 Å |
| α | 90° |
| β | 102.59 ± 0.03° |
| γ | 90° |
| Cell volume | 1754.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514020.cif |
| 191280 | 2017-02-04 | cif/ Adding structures of 4514020 via cif-deposit CGI script. |
4514020.cif |
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Users of the data should acknowledge the original authors of the
structural data.