Information card for entry 2006523

Structure parameters

• Chemical name: 4-Chlorophenyl-2,6-dimethyl phenylsulphone
• Formula: C14 H13 Cl O2 S
• Calculated formula: C14 H13 Cl O2 S
• SMILES: S(=O)(=O)(c1c(cccc1C)C)c1ccc(Cl)cc1
• Title of publication: 4-Chlorophenyl 2,6-Dimethylphenyl Sulfone
• Authors of publication: Jeyaraman, Jeyakanthan; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1344 - 1345
• a: 20.239 ± 0.005 Å
• b: 10.911 ± 0.002 Å
• c: 15.197 ± 0.006 Å
• α: 90°
• β: 126.58 ± 0.011°
• γ: 90°
• Cell volume: 2694.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1532
• Weighted residual factors for significantly intense reflections: 0.1371
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.118
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No