Information card for entry 2238132

Structure parameters

• Chemical name: 2-{(<i>E</i>)-[(2-Methyl-3-nitrophenyl)imino]methyl}-4-nitrophenol
• Formula: C14 H11 N3 O5
• Calculated formula: C14 H11 N3 O5
• SMILES: Oc1c(/C=N/c2c(c(ccc2)N(=O)=O)C)cc(N(=O)=O)cc1
• Title of publication: 2-{(<i>E</i>)-[(2-Methyl-3-nitrophenyl)imino]methyl}-4-nitrophenol
• Authors of publication: Tanak, Hasan; Toğurman, Ferhat; Kalecik, Sedanur; Dege, Necmi; Yavuz, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1085
• a: 3.754 ± 0.005 Å
• b: 15.696 ± 0.005 Å
• c: 23.149 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.491 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1361.5 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.2258
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes