Information card for entry 2224105

Structure parameters

• Chemical name: (3,5-Dinitro-1,3,5-triazinan-1-yl)methanone
• Formula: C5 H9 N5 O5
• Calculated formula: C5 H9 N5 O5
• SMILES: C1N(CN(CN1N(=O)=O)N(=O)=O)C(=O)C
• Title of publication: (3,5-Dinitro-1,3,5-triazinan-1-yl)methanone
• Authors of publication: Zhang, Qiao-Ling; Qu, Xiao-Feng; Wang, Jian-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2749
• a: 8.8972 ± 0.0018 Å
• b: 10.061 ± 0.002 Å
• c: 9.89 ± 0.002 Å
• α: 90°
• β: 100.42 ± 0.03°
• γ: 90°
• Cell volume: 870.7 ± 0.3 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: 0.0678
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes