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Information card for entry 4506193
Preview
| Coordinates | 4506193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H18 O S |
|---|---|
| Calculated formula | C16 H18 O S |
| SMILES | S(=O)(CCc1ccccc1)CCc1ccccc1 |
| 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 | 5.505 ± 0.0005 Å |
| b | 9.1593 ± 0.0009 Å |
| c | 13.5985 ± 0.0013 Å |
| α | 83.769 ± 0.002° |
| β | 86.622 ± 0.002° |
| γ | 84.422 ± 0.002° |
| Cell volume | 677.57 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506193.cif |
| 179597 | 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. |
4506193.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506193.cif |
| 62171 | 2012-07-07 | cif/ Adding structures of 4506191, 4506192, 4506193, 4506194, 4506195, 4506196, 4506197, 4506198, 4506199 via cif-deposit CGI script. |
4506193.cif |
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Users of the data should acknowledge the original authors of the
structural data.