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Information card for entry 2019785
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| Coordinates | 2019785.cif |
|---|---|
| Structure factors | 2019785.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3,5-Triiodo-2,4,6-trifluorobenzene‒pyridine <i>N</i>-oxide‒water (1/2/1) |
|---|---|
| Formula | C16 H12 F3 I3 N2 O3 |
| Calculated formula | C16 H12 F3 I3 N2 O3 |
| SMILES | c1(c(c(c(I)c(c1I)F)F)I)F.c1ccccn1=O.O.c1ccccn1=O |
| Title of publication | The three-component cocrystal 1,3,5-trifluoro-2,4,6-triiodobenzene‒pyridineN-oxide‒water (1/2/1) built up by halogen bonds, hydrogen bonds and π‒π interactions |
| Authors of publication | Raffo, Pablo A.; Cukiernik, Fabio D.; Baggio, Ricardo F. |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 14.2226 ± 0.0012 Å |
| b | 19.0094 ± 0.0018 Å |
| c | 7.5203 ± 0.0005 Å |
| α | 90° |
| β | 94.727 ± 0.007° |
| γ | 90° |
| Cell volume | 2026.3 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019785.cif 2019785.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019785.cif 2019785.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019785.cif 2019785.hkl |
| 129514 | 2015-01-11 | cif/ hkl/ Adding structures of 2019785 via cif-deposit CGI script. |
2019785.cif 2019785.hkl |
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