Information card for entry 2231788

Structure parameters

• Chemical name: <i>N</i>-[(<i>E</i>)-4-(Methylsulfonyl)benzylidene]-3-nitroaniline
• Formula: C14 H12 N2 O4 S
• Calculated formula: C14 H12 N2 O4 S
• SMILES: c1(ccc(cc1)/C=N/c1cc(ccc1)N(=O)=O)S(=O)(=O)C
• Title of publication: <i>N</i>-[(<i>E</i>)-4-(Methylsulfonyl)benzylidene]-3-nitroaniline
• Authors of publication: Chen, Yue-Hu; Ge, Rong-Bao; Liu, Hua-Jian; Qian, Shao-Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2291
• a: 12.707 ± 0.007 Å
• b: 8.669 ± 0.005 Å
• c: 14.257 ± 0.008 Å
• α: 90°
• β: 114.14 ± 0.005°
• γ: 90°
• Cell volume: 1433.2 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes