Information card for entry 2233330

Structure parameters

• Chemical name: <i>N</i>-Methyl-3,5-dinitrobenzamide
• Formula: C8 H7 N3 O5
• Calculated formula: C8 H7 N3 O5
• SMILES: O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)NC
• Title of publication: <i>N</i>-Methyl-3,5-dinitrobenzamide
• Authors of publication: Deng, Gui-Ming; Wang, Chao-Run; Chen, Zhen; Zhang, He-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o209
• a: 10.716 ± 0.002 Å
• b: 10.057 ± 0.002 Å
• c: 36.101 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3890.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes