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Information card for entry 1513217
Preview
| Coordinates | 1513217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Bromoethyl sulfonium trifluoromethanesulfonate |
|---|---|
| Chemical name | Bromoethyl sulfonium trifluoromethanesulfonate |
| Formula | C15 H14 Br F3 O3 S2 |
| Calculated formula | C15 H14 Br F3 O3 S2 |
| SMILES | BrCC[S+](c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Experimental and theoretical charge density analysis of a bromoethyl sulfonium salt. |
| Authors of publication | Ahmed, Maqsood; Yar, Muhammad; Nassour, Ayoub; Guillot, Benoit; Lecomte, Claude; Jelsch, Christian |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 51 |
| Pages of publication | 14267 - 14275 |
| a | 11.7897 ± 0.0008 Å |
| b | 10.584 ± 0.0006 Å |
| c | 13.6153 ± 0.0006 Å |
| α | 90° |
| β | 97.989 ± 0.01° |
| γ | 90° |
| Cell volume | 1682.46 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0168 |
| Residual factor for significantly intense reflections | 0.0168 |
| Weighted residual factors for significantly intense reflections | 0.0114 |
| Weighted residual factors for all reflections included in the refinement | 0.0114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1513217.cif |
| 132635 | 2015-03-03 | cif/1/51/ (antanas@koala.ibt.lt) Adding '?' values for '_geom_torsion_site_symmetry.*' tags after consulting the original CIF file for CIF 1513217. |
1513217.cif |
| 92054 | 2014-01-12 | cif/ Adding structures of 1513217 via cif-deposit CGI script. |
1513217.cif |
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Users of the data should acknowledge the original authors of the
structural data.