Information card for entry 2204160

Structure parameters

• Chemical name: Methyl 3,5-dinitrosalicylate
• Formula: C8 H6 N2 O7
• Calculated formula: C8 H6 N2 O7
• SMILES: c1(c(c(cc(c1)N(=O)=O)N(=O)=O)O)C(=O)OC
• Title of publication: Methyl 3,5-dinitrosalicylate
• Authors of publication: Jin Long-Fei; Xiao Feng-Ping; Wang Cheng-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1593 - o1594
• a: 8.459 ± 0.002 Å
• b: 16.942 ± 0.005 Å
• c: 6.6832 ± 0.0018 Å
• α: 90°
• β: 96.929 ± 0.004°
• γ: 90°
• Cell volume: 950.8 ± 0.4 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: 0.0643
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1329
• 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