Information card for entry 2237489

Structure parameters

• Chemical name: 2-(2-Nitrophenylsulfinyl)acetonitrile
• Formula: C8 H6 N2 O3 S
• Calculated formula: C8 H6 N2 O3 S
• SMILES: S(=O)(c1c(N(=O)=O)cccc1)CC#N
• Title of publication: 2-(2-Nitrophenylsulfinyl)acetonitrile
• Authors of publication: Benmebarek, Sabrina; Boudraa, Mhamed; Bouacida, Sofiane; Merazig, Hocine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o432
• a: 5.4114 ± 0.0002 Å
• b: 10.7602 ± 0.0004 Å
• c: 15.1837 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 884.11 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes