Information card for entry 2006839

Structure parameters

• Chemical name: Bis(4-methoxyphenylsulfonyl)methane
• Formula: C15 H16 O6 S2
• Calculated formula: C15 H16 O6 S2
• SMILES: S(=O)(=O)(CS(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Bis(4-methoxyphenylsulfonyl)methane: a Three-Dimensional Network Generated by Short C—H···O Hydrogen Bonds
• Authors of publication: Meehan, Paul R.; Gregson, Richard M.; Glidewell, Christopher; Ferguson, George
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1975 - 1978
• a: 22.995 ± 0.006 Å
• b: 8.0989 ± 0.0008 Å
• c: 19.225 ± 0.004 Å
• α: 90°
• β: 117.76 ± 0.02°
• γ: 90°
• Cell volume: 3168.3 ± 1.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections: 1.002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No