Information card for entry 7053181

Structure parameters

• Formula: C9 H5 N9 O10
• Calculated formula: C9 H5 N9 O10
• SMILES: N(=O)(=O)c1c(N)c(N(=O)=O)c(N)c(N(=O)=O)c1n1cc(nc1N(=O)=O)N(=O)=O
• Title of publication: Synthesis, single crystal structure and performance of N-substituted derivatives of dinitroimidazole
• Authors of publication: Hou, Kehui; Ma, Congming; Liu, Zuliang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 9
• Pages of publication: 2837
• a: 9.083 ± 0.0018 Å
• b: 11.395 ± 0.002 Å
• c: 14.089 ± 0.003 Å
• α: 90°
• β: 99.23 ± 0.03°
• γ: 90°
• Cell volume: 1439.3 ± 0.5 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: 0.0871
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No