Information card for entry 2227849

Structure parameters

• Chemical name: 3,3-Dinitroazetidinium 2-hydroxybenzoate
• Formula: C10 H11 N3 O7
• Calculated formula: C10 H11 N3 O7
• SMILES: O=C([O-])c1c(O)cccc1.[NH2+]1CC(N(=O)=O)(C1)N(=O)=O
• Title of publication: 3,3-Dinitroazetidinium 2-hydroxybenzoate
• Authors of publication: Gao, Rong; Yan, Biao; Mai, Tao; Hu, Ying; Guan, Yu-Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3036
• a: 11.174 ± 0.003 Å
• b: 7.013 ± 0.002 Å
• c: 16.661 ± 0.005 Å
• α: 90°
• β: 105.96 ± 0.005°
• γ: 90°
• Cell volume: 1255.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes