Information card for entry 2218113

Structure parameters

• Chemical name: 4-Hydroxy-3-nitrobenzaldehyde
• Formula: C7 H5 N O4
• Calculated formula: C7 H5 N O4
• SMILES: O=Cc1cc(N(=O)=O)c(O)cc1
• Title of publication: 4-Hydroxy-3-nitrobenzaldehyde
• Authors of publication: Rizal, Mohd. Razali; Azizul, Isha; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o915
• a: 8.042 ± 0.001 Å
• b: 8.036 ± 0.001 Å
• c: 12.242 ± 0.002 Å
• α: 71.975 ± 0.002°
• β: 70.82 ± 0.002°
• γ: 67.323 ± 0.002°
• Cell volume: 674.13 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes