Information card for entry 2236747

Structure parameters

• Chemical name: 5-Hydroxy-2-{(<i>E</i>)-[(3-nitrophenyl)iminio]methyl}phenolate
• Formula: C13 H10 N2 O4
• Calculated formula: C13 H10 N2 O4
• SMILES: O=N(=O)c1cc(NC=c2c(=O)cc(O)cc2)ccc1
• Title of publication: 5-Hydroxy-2-{(<i>E</i>)-[(3-nitrophenyl)iminio]methyl}phenolate
• Authors of publication: Shaheen, Muhammad Ashraf; Tahir, M. Nawaz; Irfan, Rana Muhammad; Iqbal, Shahid; Ahmad, Saeed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2622
• a: 12.8518 ± 0.0009 Å
• b: 7.8501 ± 0.0005 Å
• c: 24.1316 ± 0.0018 Å
• α: 90°
• β: 101.593 ± 0.003°
• γ: 90°
• Cell volume: 2384.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes