Information card for entry 2205636

Structure parameters

• Chemical name: Methyl 3,5-dinitrobenzoate
• Formula: C8 H6 N2 O6
• Calculated formula: C8 H6 N2 O6
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)OC
• Title of publication: Methyl 3,5-dinitrobenzoate
• Authors of publication: Jin, Long-Fei; Xiao, Feng-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1276 - o1277
• a: 4.5833 ± 0.0015 Å
• b: 18.843 ± 0.006 Å
• c: 11.112 ± 0.004 Å
• α: 90°
• β: 100.738 ± 0.007°
• γ: 90°
• Cell volume: 942.9 ± 0.5 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: 0.1147
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes