Information card for entry 2224489

Structure parameters

• Chemical name: 4-(Methylsulfonyl)benzaldehyde
• Formula: C8 H8 O3 S
• Calculated formula: C8 H8 O3 S
• SMILES: S(=O)(=O)(C)c1ccc(cc1)C=O
• Title of publication: 4-(Methylsulfonyl)benzaldehyde
• Authors of publication: Qian, Shao-Song; Cui, Hong-You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3029
• a: 6.128 ± 0.0012 Å
• b: 8.04 ± 0.0016 Å
• c: 16.734 ± 0.003 Å
• α: 90°
• β: 90.07 ± 0.03°
• γ: 90°
• Cell volume: 824.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes