Information card for entry 2226876

Structure parameters

• Chemical name: 2-hydroxy-3-nitrobenzaldehyde
• Formula: C7 H5 N O4
• Calculated formula: C7 H5 N O4
• SMILES: N(=O)(=O)c1c(O)c(C=O)ccc1
• Title of publication: 2-Hydroxy-3-nitrobenzaldehyde
• Authors of publication: Tang, Bei; Chen, Guangying; Song, Xiaoping; Cen, Changchun; Han, Changri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1912
• a: 8.8276 ± 0.0007 Å
• b: 8.7296 ± 0.0008 Å
• c: 9.011 ± 0.009 Å
• α: 90°
• β: 90.124 ± 0.001°
• γ: 90°
• Cell volume: 694.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes