Information card for entry 2205669

Structure parameters

• Chemical name: Isopropyl 3, 5-dinitrobenzoate
• Formula: C10 H10 N2 O6
• Calculated formula: C10 H10 N2 O6
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)OC(C)C
• Title of publication: Isopropyl 3,5-dinitrobenzoate
• Authors of publication: Long-Fei Jin; Feng-Ping Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1269 - o1270
• a: 9.886 ± 0.002 Å
• b: 5.7887 ± 0.0011 Å
• c: 20.646 ± 0.004 Å
• α: 90°
• β: 96.129 ± 0.004°
• γ: 90°
• Cell volume: 1174.8 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes