Information card for entry 4508639

Structure parameters

• Formula: C8 H7 N O4
• Calculated formula: C8 H7 N O4
• SMILES: O=N(=O)c1cc(ccc1OC)C=O
• Title of publication: Polymorphism in 4-Methoxy-3-nitrobenzaldehyde
• Authors of publication: Wishkerman, Sara; Bernstein, Joel; Stephens, Peter W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1366
• a: 3.9139 ± 0.0005 Å
• b: 17.538 ± 0.002 Å
• c: 11.8693 ± 0.0016 Å
• α: 90°
• β: 90.079 ± 0.004°
• γ: 90°
• Cell volume: 814.73 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No