Information card for entry 7052347

Structure parameters

• Common name: p-bromophenyl phenyl sulfoxide
• Chemical name: p-bromophenyl phenyl sulfoxide
• Formula: C12 H9 Br O S
• Calculated formula: C12 H9 Br O S
• SMILES: Brc1ccc(S(c2ccccc2)=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: 6.1391 ± 0.0002 Å
• b: 7.7239 ± 0.0002 Å
• c: 24.0213 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1139.04 ± 0.06 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: 0.0562
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No