Information card for entry 2224378

Structure parameters

• Chemical name: 1-(2,4-Dinitrophenyl)-3,3-dinitroazetidine
• Formula: C9 H7 N5 O8
• Calculated formula: C9 H7 N5 O8
• SMILES: O=N(=O)C1(N(=O)=O)CN(c2c(N(=O)=O)cc(N(=O)=O)cc2)C1
• Title of publication: 1-(2,4-Dinitrophenyl)-3,3-dinitroazetidine
• Authors of publication: Yan, Biao; Ma, Hai-Xia; Hu, Yin; Guan, Yu-Lei; Song, Ji-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3215
• a: 8.113 ± 0.002 Å
• b: 10.676 ± 0.003 Å
• c: 14.398 ± 0.004 Å
• α: 90°
• β: 104.681 ± 0.004°
• γ: 90°
• Cell volume: 1206.4 ± 0.6 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: 0.0484
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes