Information card for entry 7212444

Structure parameters

• Formula: C15 H16 O3 S
• Calculated formula: C15 H16 O3 S
• SMILES: S(=O)(c1ccc(OC)cc1)Cc1ccc(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: 15.4234 ± 0.0011 Å
• b: 5.441 ± 0.0004 Å
• c: 8.1642 ± 0.0005 Å
• α: 90°
• β: 105.124 ± 0.002°
• γ: 90°
• Cell volume: 661.4 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No