Information card for entry 2203892

Structure parameters

• Formula: C14 H9 Br O2 S
• Calculated formula: C14 H9 Br O2 S
• SMILES: Brc1ccc(C#CS(=O)(=O)c2ccccc2)cc1
• Title of publication: 2-(Benzenesulfonyl)-1-(4-bromophenyl)ethyne
• Authors of publication: Xiu-rong Hu; Jian-Ming Gu; Mao-Sheng Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1224 - o1225
• a: 5.8032 ± 0.0003 Å
• b: 21.161 ± 0.001 Å
• c: 10.6863 ± 0.0005 Å
• α: 90°
• β: 90.748 ± 0.001°
• γ: 90°
• Cell volume: 1312.18 ± 0.11 ų
• Cell temperature: 293 ± 1 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 significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No