Information card for entry 7212438

Structure parameters

• Formula: C16 H18 O4 S
• Calculated formula: C16 H18 O4 S
• SMILES: S(=O)(=O)(C(c1ccc(OC)cc1)C)c1ccc(OC)cc1
• Title of publication: Does intermolecular SO⋯H‒C‒SO 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: 17.924 ± 0.004 Å
• b: 9.756 ± 0.003 Å
• c: 8.672 ± 0.0017 Å
• α: 90°
• β: 92.355 ± 0.008°
• γ: 90°
• Cell volume: 1515.2 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No