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Information card for entry 4506194
Preview
| Coordinates | 4506194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H10 F4 I2 O S |
|---|---|
| Calculated formula | C18 H10 F4 I2 O S |
| SMILES | S(=O)(c1ccccc1)c1ccccc1.c1(c(c(c(c(c1F)F)I)F)F)I |
| Title of publication | Utilizing Sulfoxide···Iodine Halogen Bonding for Cocrystallization |
| Authors of publication | Eccles, Kevin S.; Morrison, Robin E.; Stokes, Stephen P.; O’Mahony, Graham E.; Hayes, John A.; Kelly, Dawn M.; O’Boyle, Noel M.; Fábián, László; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2969 |
| a | 10.2726 ± 0.0019 Å |
| b | 10.3038 ± 0.0019 Å |
| c | 11.177 ± 0.002 Å |
| α | 113.093 ± 0.004° |
| β | 108.007 ± 0.005° |
| γ | 100.815 ± 0.005° |
| Cell volume | 968.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179597 (current) | 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 4/50/61. |
4506194.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506194.cif |
| 62171 | 2012-07-07 | cif/ Adding structures of 4506191, 4506192, 4506193, 4506194, 4506195, 4506196, 4506197, 4506198, 4506199 via cif-deposit CGI script. |
4506194.cif |
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Users of the data should acknowledge the original authors of the
structural data.