Information card for entry 2220292

Structure parameters

• Chemical name: 1-Methylsulfonyl-4-nitrobenzene
• Formula: C7 H7 N O4 S
• Calculated formula: C7 H7 N O4 S
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)C
• Title of publication: 1-Methylsulfonyl-4-nitrobenzene
• Authors of publication: Ma, Dong-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2299
• a: 6.3765 ± 0.0013 Å
• b: 8.0411 ± 0.0016 Å
• c: 16.426 ± 0.003 Å
• α: 90°
• β: 91.67 ± 0.03°
• γ: 90°
• Cell volume: 841.9 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.1002
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes