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Information card for entry 2005094
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| Coordinates | 2005094.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1,2,3,4-tetrahydro-1,4-disulfinylphenanthrene |
|---|---|
| Formula | C12 H10 O2 S2 |
| Calculated formula | C12 H10 O2 S2 |
| SMILES | S1(CCS(c2c1ccc1ccccc21)=O)=O |
| Title of publication | 2,3-Dihydro-1,4-dithiaphenanthrene 1,4-Dioxide |
| Authors of publication | Martinez-Alcazar, M. P.; Fonseca, I.; Cano, F. H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1787 - 1789 |
| a | 9.391 ± 0.002 Å |
| b | 11.14 ± 0.002 Å |
| c | 20.373 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2131.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for all reflections | 0.1058 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Goodness-of-fit parameter for all reflections | 0.883 |
| Goodness-of-fit parameter for significantly intense reflections | 1.023 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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