Information card for entry 2224982

Structure parameters

• Chemical name: Methyl 2-methyl-3,5-dinitrobenzoate
• Formula: C9 H8 N2 O6
• Calculated formula: C9 H8 N2 O6
• SMILES: O(C(=O)c1c(c(N(=O)=O)cc(N(=O)=O)c1)C)C
• Title of publication: Methyl 2-methyl-3,5-dinitrobenzoate
• Authors of publication: Raza, Abdul Rauf; Saddiqa, Aisha; Tahir, M. Nawaz; Danish, Muhammad; Iqbal, Mohammad Saeed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o288
• a: 6.7948 ± 0.0005 Å
• b: 8.8478 ± 0.0008 Å
• c: 17.3539 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1043.3 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes