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Information card for entry 7212451
Preview
Coordinates | 7212451.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H18 O3 S |
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Calculated formula | C16 H18 O3 S |
SMILES | COc1ccccc1S(=O)C(C)c1ccccc1OC |
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 | 7.1117 ± 0.0012 Å |
b | 8.5497 ± 0.0007 Å |
c | 23.495 ± 0.002 Å |
α | 89.756 ± 0.007° |
β | 89.579 ± 0.01° |
γ | 89.428 ± 0.01° |
Cell volume | 1428.4 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0415 |
Residual factor for significantly intense reflections | 0.0364 |
Weighted residual factors for significantly intense reflections | 0.0855 |
Weighted residual factors for all reflections included in the refinement | 0.0876 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7212451.html
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