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Information card for entry 2102154
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| Coordinates | 2102154.cif |
|---|---|
| Structure factors | 2102154.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Dinitro-4'-methyldiphenyl disulfide |
|---|---|
| Formula | C13 H10 N2 O4 S2 |
| Calculated formula | C13 H10 N2 O4 S2 |
| 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 | 10.1301 ± 0.0002 Å |
| b | 6.3474 ± 0.0001 Å |
| c | 11.1133 ± 0.0002 Å |
| α | 90° |
| β | 106.644 ± 0.008° |
| γ | 90° |
| Cell volume | 684.64 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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