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Information card for entry 7205710
Preview
| Coordinates | 7205710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,4-DIIODOTETRAFLUOROBENZENE - 1,4-DITHIANE 2/1 |
|---|---|
| Chemical name | 1,4-DIIODOTETRAFLUOROBENZENE - 1,4-DITHIANE 2/1 |
| Formula | C16 H8 F8 I4 S2 |
| Calculated formula | C16 H8 F8 I4 S2 |
| SMILES | c1(c(F)c(c(c(c1F)F)I)F)I.C1SCCSC1.c1(c(c(c(c(c1F)I)F)F)I)F |
| Title of publication | Experimental and database studies of three-centered halogen bonds with bifurcated acceptors present in molecular crystals, cocrystals and salts |
| Authors of publication | Cinčić, Dominik; Friščić, Tomislav; Jones, William |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3224 |
| a | 6.3597 ± 0.0002 Å |
| b | 8.6865 ± 0.0002 Å |
| c | 11.2216 ± 0.0003 Å |
| α | 69.182 ± 0.001° |
| β | 89.501 ± 0.001° |
| γ | 81.866 ± 0.001° |
| Cell volume | 573.04 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180388 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57. |
7205710.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205710.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205710.cif |
| 20995 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205710, 7205711, 7205712, 7205713 via cif-deposit CGI script. |
7205710.cif |
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Users of the data should acknowledge the original authors of the
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