Information card for entry 2206073

Structure parameters

• Common name: N-Methyl-3-methylsulfonyl-N-nitroaniline
• Chemical name: N-Methyl-3-methylsulfonyl-N-nitroaniline
• Formula: C8 H10 N2 O4 S
• Calculated formula: C8 H10 N2 O4 S
• SMILES: S(=O)(=O)(c1cc(N(N(=O)=O)C)ccc1)C
• Title of publication: <i>N</i>-Methyl-3-methylsulfonyl-<i>N</i>-nitroaniline
• Authors of publication: Zarychta, Bartosz; Daszkiewicz, Zdzisław; Zaleski, Jacek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1897 - o1899
• a: 17.489 ± 0.001 Å
• b: 6.816 ± 0.001 Å
• c: 16.528 ± 0.001 Å
• α: 90°
• β: 100.68 ± 0.01°
• γ: 90°
• Cell volume: 1936.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No