Information card for entry 2214386

Structure parameters

• Chemical name: 1-Methyl-4-methylsulfonyl-2-nitrobenzene
• Formula: C8 H9 N O4 S
• Calculated formula: C8 H9 N O4 S
• SMILES: S(=O)(=O)(c1cc(N(=O)=O)c(cc1)C)C
• Title of publication: 1-Methyl-4-methylsulfonyl-2-nitrobenzene
• Authors of publication: Qing-An Wu; Wei-Ming Fang; Da-Wei Luo; Zhen-Yuan Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3320 - o3320
• a: 14.957 ± 0.011 Å
• b: 8.268 ± 0.005 Å
• c: 7.795 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 964 ± 1.1 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes