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Information card for entry 7114838
Preview
| Coordinates | 7114838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,4,6-tris-(4-chlorophenoxy)-1,3,5-triazine, triiodobenzene clathrate |
|---|---|
| Formula | C27 H15 Cl3 I3 N3 O3 |
| Calculated formula | C27 H15 Cl3 I3 N3 O3 |
| SMILES | c1(nc(nc(n1)Oc1ccc(cc1)Cl)Oc1ccc(cc1)Cl)Oc1ccc(cc1)Cl.c1(I)cc(cc(c1)I)I |
| Title of publication | Polar host–guest assembly mediated by halogen‥π interaction: inclusion complexes of 2,4,6-tris(4-halophenoxy)-1,3,5-triazine (halo = chloro, bromo) with trihalobenzene (halo = bromo, iodo) |
| Authors of publication | Jetti, Ram K. R.; Nangia, Ashwini; Xue, Feng; Mak, Thomas C. W. |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 10 |
| Pages of publication | 919 |
| a | 15.4817 ± 0.0006 Å |
| b | 15.4817 ± 0.0006 Å |
| c | 7.0107 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1455.22 ± 0.12 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.0305 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0616 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7114838.cif |
| 180262 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48. |
7114838.cif |
| 118367 | 2014-06-30 | cif/ Adding structures of 7114838, 7114839, 7114840 via cif-deposit CGI script. |
7114838.cif |
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Users of the data should acknowledge the original authors of the
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