Information card for entry 2231583

Structure parameters

• Chemical name: 4-Methyl-<i>N</i>-[(5-nitrothiophen-2-yl)methylidene]aniline
• Formula: C12 H10 N2 O2 S
• Calculated formula: C12 H10 N2 O2 S
• SMILES: s1c(/C=N/c2ccc(C)cc2)ccc1N(=O)=O
• Title of publication: 4-Methyl-<i>N</i>-[(5-nitrothiophen-2-yl)methylidene]aniline
• Authors of publication: Cai, Mingjian; Wang, Xiuge; Sun, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2218
• a: 4.7606 ± 0.0004 Å
• b: 22.415 ± 0.002 Å
• c: 10.7008 ± 0.0015 Å
• α: 90°
• β: 92.566 ± 0.013°
• γ: 90°
• Cell volume: 1140.7 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes