Information card for entry 2205833

Structure parameters

• Chemical name: Ethyl 3,5-dinitro salicylate
• Formula: C9 H8 N2 O7
• Calculated formula: C9 H8 N2 O7
• SMILES: O=C(OCC)c1cc(cc(N(=O)=O)c1O)N(=O)=O
• Title of publication: Ethyl 3,5-dinitrosalicylate
• 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: o1263 - o1264
• a: 6.2128 ± 0.0007 Å
• b: 10.0405 ± 0.0011 Å
• c: 17.4701 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1089.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes