Information card for entry 2103598

Structure parameters

• Chemical name: 3,4-Dimethyl-4'-chlorodiphenyl sulfone
• Formula: C14 H13 Cl O2 S
• Calculated formula: C14 H13 Cl O2 S
• SMILES: S(=O)(=O)(c1ccc(Cl)cc1)c1cc(C)c(C)cc1
• Title of publication: Patterns of soft C—H···O hydrogen bonding in diaryl sulfones
• Authors of publication: Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 190 - 200
• a: 12.9682 ± 0.0014 Å
• b: 7.5293 ± 0.0012 Å
• c: 14.4627 ± 0.0017 Å
• α: 90°
• β: 110.625 ± 0.007°
• γ: 90°
• Cell volume: 1321.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1338
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes