Information card for entry 2211496

Structure parameters

• Chemical name: 3,5-dinitrobenzaldehyde
• Formula: C7 H4 N2 O5
• Calculated formula: C7 H4 N2 O5
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)C=O
• Title of publication: On C—H···O interactions in 3,5-dinitrobenzaldehyde
• Authors of publication: Sankar Muniappan; Israel Goldberg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5842 - o5844
• a: 8.2791 ± 0.0002 Å
• b: 6.2091 ± 0.0001 Å
• c: 14.9903 ± 0.0004 Å
• α: 90°
• β: 93.5895 ± 0.0011°
• γ: 90°
• Cell volume: 769.08 ± 0.03 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes