Information card for entry 2224364

Structure parameters

• Chemical name: 1-Methyl-4,5-dinitro-1<i>H</i>-imidazole
• Formula: C4 H4 N4 O4
• Calculated formula: C4 H4 N4 O4
• SMILES: c1n(c(c(n1)N(=O)=O)N(=O)=O)C
• Title of publication: 1-Methyl-4,5-dinitro-1<i>H</i>-imidazole
• Authors of publication: Li, Yong-Xiang; Wang, Xiao-Jun; Wang, Jian-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3073
• a: 8.412 ± 0.002 Å
• b: 12.646 ± 0.003 Å
• c: 6.563 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 698.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes