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Information card for entry 2102158
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| Coordinates | 2102158.cif |
|---|---|
| Structure factors | 2102158.hkl |
| Original IUCr paper | HTML |
| Chemical name | S-(2-Nitrophenyl) 2-nitrobenzene thiosulfonate |
|---|---|
| Formula | C12 H8 N2 O6 S2 |
| Calculated formula | C12 H8 N2 O6 S2 |
| SMILES | S(=O)(=O)(Sc1c(N(=O)=O)cccc1)c1c(N(=O)=O)cccc1 |
| Title of publication | Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates |
| Authors of publication | Glidewell, Christopher; Low, John N; Wardell, James L |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 5 |
| Pages of publication | 893 - 905 |
| a | 8.8211 ± 0.0018 Å |
| b | 11.042 ± 0.002 Å |
| c | 21.258 ± 0.004 Å |
| α | 101.06 ± 0.03° |
| β | 91.97 ± 0.03° |
| γ | 91.07 ± 0.03° |
| Cell volume | 2030.3 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.247 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.1892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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