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Information card for entry 2200766
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| Coordinates | 2200766.cif |
|---|---|
| Structure factors | 2200766.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2SR,4RS)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene |
|---|---|
| Formula | C14 H21 I O2 S |
| Calculated formula | C14 H21 I O2 S |
| SMILES | I[C@H](C(C)(C)C)C[C@H](S(=O)(=O)c1ccccc1)C.I[C@@H](C(C)(C)C)C[C@@H](S(=O)(=O)c1ccccc1)C |
| Title of publication | (2<i>SR</i>,4<i>RS</i>)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene |
| Authors of publication | Guido J. Reiß; Marek Masnyk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 10 |
| Pages of publication | o959 - o960 |
| a | 7.6427 ± 0.0014 Å |
| b | 11.035 ± 0.002 Å |
| c | 37.95 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3200.6 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0722 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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