Information card for entry 2211586

Structure parameters

• Common name: 2-fluoro-5-methylsulfonylnitrobenzene
• Chemical name: 4-Fluoro-3-nitrophenyl methyl sulfone
• Formula: C7 H6 F N O4 S
• Calculated formula: C7 H6 F N O4 S
• SMILES: S(=O)(=O)(c1cc(N(=O)=O)c(F)cc1)C
• Title of publication: 4-Fluoro-3-nitrophenyl methyl sulfone
• Authors of publication: Guo, Sheng-Rong; Yuan, Yan-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5707 - o5708
• a: 7.8514 ± 0.0015 Å
• b: 9.7882 ± 0.0018 Å
• c: 12.215 ± 0.002 Å
• α: 90°
• β: 108.595 ± 0.003°
• γ: 90°
• Cell volume: 889.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes