Information card for entry 7052348

Structure parameters

• Common name: chloromethyl p-chlorophenyl sulfoxide
• Chemical name: chloromethyl p-chlorophenyl sulfoxide
• Formula: C7 H6 Cl2 O S
• Calculated formula: C7 H6 Cl2 O S
• SMILES: Clc1ccc(S(=O)CCl)cc1
• Title of publication: Self-assemblies of chiral p-haloaryl sulfoxides through C?H?O short contacts and halogen involving interactions
• Authors of publication: Naso, Francesco; Cardellicchio, Cosimo; Capozzi, Maria Annunziata M.; Capitelli, Francesco; Bertolasi, Valerio
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 1782
• a: 4.6262 ± 0.0001 Å
• b: 9.2833 ± 0.0003 Å
• c: 20.717 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 889.72 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No