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Information card for entry 2202579
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| Coordinates | 2202579.cif |
|---|---|
| Structure factors | 2202579.hkl |
| Original IUCr paper | HTML |
| Common name | tpthio |
|---|---|
| Chemical name | S-(3,5-dimethoxyphenyl)-triphenylmethanethiolate |
| Formula | C27 H24 O2 S |
| Calculated formula | C27 H24 O2 S |
| SMILES | S(C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(OC)cc(OC)c1 |
| Title of publication | 1,3-Dimethoxy-5-(triphenylmethylthio)benzene |
| Authors of publication | Vande Velde, Christophe M.L.; Geise, Herman J.; Blockhuys, Frank |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 10 |
| Pages of publication | o1512 - o1513 |
| a | 8.839 ± 0.0012 Å |
| b | 10.157 ± 0.004 Å |
| c | 12.672 ± 0.002 Å |
| α | 79.37 ± 0.02° |
| β | 72.31 ± 0.02° |
| γ | 87.93 ± 0.02° |
| Cell volume | 1065 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.