Information card for entry 2229417

Structure parameters

• Chemical name: 2-[4-(Methylsulfonyl)phenyl]acetonitrile
• Formula: C9 H9 N O2 S
• Calculated formula: C9 H9 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)CC#N)C
• Title of publication: 2-[4-(Methylsulfonyl)phenyl]acetonitrile
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Sumangala, V.; Prasad, D. Jagadeesh; Poojary, Boja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o574
• a: 5.5599 ± 0.0002 Å
• b: 8.0942 ± 0.0003 Å
• c: 10.9006 ± 0.0004 Å
• α: 81.162 ± 0.002°
• β: 85.347 ± 0.002°
• γ: 74.458 ± 0.002°
• Cell volume: 466.6 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes