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Information card for entry 7212449
Preview
| Coordinates | 7212449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 O3 S |
|---|---|
| Calculated formula | C16 H18 O3 S |
| SMILES | S(=O)(C(C)c1ccc(OC)cc1)c1ccc(OC)cc1 |
| Title of publication | Does intermolecular SO⋯H–C–SO hydrogen bonding in sulfoxides and sulfones provide a robust supramolecular synthon in the solid state? |
| Authors of publication | Brondel, Nicolas; Moynihan, Eamonn J. A.; Lehane, K. Niamh; Eccles, Kevin S.; Elcoate, Curtis J.; Coles, Simon J.; Lawrence, Simon E.; Maguire, Anita R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 2910 |
| a | 8.5839 ± 0.0006 Å |
| b | 5.5077 ± 0.0003 Å |
| c | 15.7646 ± 0.0011 Å |
| α | 90° |
| β | 104.481 ± 0.007° |
| γ | 90° |
| Cell volume | 721.63 ± 0.08 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212449.cif |
| 180455 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/24. |
7212449.cif |
| 93030 | 2014-01-12 | cif/ Adding structures of 7212431, 7212432, 7212433, 7212434, 7212435, 7212436, 7212437, 7212438, 7212439, 7212440, 7212441, 7212442, 7212443, 7212444, 7212445, 7212446, 7212447, 7212448, 7212449, 7212450, 7212451, 7212452 via cif-deposit CGI script. |
7212449.cif |
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Users of the data should acknowledge the original authors of the
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