Information card for entry 7053183

Structure parameters

• Formula: C9 H4 N8 O10
• Calculated formula: C9 H4 N8 O10
• SMILES: n1(cnc(N(=O)=O)c1N(=O)=O)c1c(N(=O)=O)cc(N(=O)=O)c(N)c1N(=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: 8.4941 ± 0.0007 Å
• b: 12.7651 ± 0.001 Å
• c: 13.3699 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1449.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1468
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No