Information card for entry 1548728

Structure parameters

• Common name: meta-nitrobenzaldehyde m-nitrobenzaldehyde
• Chemical name: 3-Nitrobenzaldehyde
• Formula: C7 H5 N O3
• Calculated formula: C7 H5 N O3
• SMILES: O=Cc1cccc(N(=O)=O)c1
• Title of publication: 3-Nitrobenzaldehyde
• Authors of publication: Engwerda, Antonius H.J.; Brugman, Sander J.T.; Tinnemans, Paul; Vlieg, Elias
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180092
• a: 3.7363 ± 0.0002 Å
• b: 7.0071 ± 0.0003 Å
• c: 12.5877 ± 0.0006 Å
• α: 90°
• β: 94.8144 ± 0.0016°
• γ: 90°
• Cell volume: 328.39 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes