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Information card for entry 4504957
Preview
| Coordinates | 4504957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, hexachlorobenzene |
|---|---|
| Chemical name | 2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, hexachlorobenzene |
| Formula | C48 H24 Cl6 I6 N6 O6 |
| Calculated formula | C48 H24 Cl6 I6 N6 O6 |
| SMILES | c1c(ccc(c1)Oc1nc(nc(n1)Oc1ccc(cc1)I)Oc1ccc(cc1)I)I.c1(Cl)c(c(c(c(c1Cl)Cl)Cl)Cl)Cl.c1(nc(nc(n1)Oc1ccc(cc1)I)Oc1ccc(cc1)I)Oc1ccc(cc1)I |
| Title of publication | Halogen Trimer-Mediated Hexagonal Host Framework of 2,4,6-Tris(4-halophenoxy)-1,3,5-triazine. Supramolecular Isomerism from Hexagonal Channel (X = Cl, Br) to Cage Structure (X = I) |
| Authors of publication | Saha, Binoy K.; Jetti, Ram K. R.; Reddy, L. Sreenivas; Aitipamula, Srinivasulu; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 887 |
| a | 15.686 ± 0.004 Å |
| b | 15.686 ± 0.004 Å |
| c | 18.583 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3960 ± 2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504957.cif |
| 179584 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49. |
4504957.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4504957.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504957.cif |
| 50074 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504957 via cif-deposit CGI script. |
4504957.cif |
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Users of the data should acknowledge the original authors of the
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