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Information card for entry 2007226
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| Coordinates | 2007226.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Crystal structures of three diphenylsulphones |
|---|---|
| Formula | C13 H12 O2 S |
| Calculated formula | C13 H12 O2 S |
| SMILES | S(=O)(=O)(c1c(cccc1)C)c1ccccc1 |
| Title of publication | Three Diphenyl Sulfones |
| Authors of publication | Jeyakanthan, Jeyaraman; Velmurugan, D.; Panneerselvam, K.; Soriano-Garcia, Manuel; Perumal, S.; Chandrasekaran, R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 5 |
| Pages of publication | 630 - 633 |
| a | 12.36 ± 0.005 Å |
| b | 8.246 ± 0.004 Å |
| c | 11.615 ± 0.007 Å |
| α | 90° |
| β | 103.74 ± 0.03° |
| γ | 90° |
| Cell volume | 1149.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for all reflections | 0.1623 |
| Weighted residual factors for significantly intense reflections | 0.1602 |
| Goodness-of-fit parameter for all reflections | 1.186 |
| Goodness-of-fit parameter for significantly intense reflections | 1.204 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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