Information card for entry 7052345

Structure parameters

• Common name: p-bromophenyl methyl sulfoxide
• Chemical name: p-bromophenyl methyl sulfoxide
• Formula: C7 H7 Br O S
• Calculated formula: C7 H7 Br O S
• SMILES: Brc1ccc(S(C)=O)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: 8.9398 ± 0.0003 Å
• b: 9.4924 ± 0.0003 Å
• c: 10.0886 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 856.12 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No