Information card for entry 7212439

Structure parameters

• Formula: C14 H12 F2 O2 S
• Calculated formula: C14 H12 F2 O2 S
• SMILES: S(=O)(=O)(C(C)c1ccc(cc1)F)c1ccc(cc1)F
• 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: 16.3313 ± 0.0011 Å
• b: 19.8342 ± 0.0014 Å
• c: 8.2586 ± 0.0005 Å
• α: 90°
• β: 109.308 ± 0.002°
• γ: 90°
• Cell volume: 2524.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No