Information card for entry 2240997

Structure parameters

• Common name: DNI
• Chemical name: 4,5-Dinitro-1<i>H</i>-imidazole
• Formula: C3 H2 N4 O4
• Calculated formula: C3 H2 N4 O4
• SMILES: N(=O)(=O)c1[nH]cnc1N(=O)=O
• Title of publication: Crystal structure of 4,5-dinitro-1<i>H</i>-imidazole
• Authors of publication: Windler, G. Kenneth; Scott, Brian L.; Tomson, Neil C.; Leonard, Philip W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o634
• a: 11.4797 ± 0.0009 Å
• b: 8.8205 ± 0.0007 Å
• c: 11.802 ± 0.001 Å
• α: 90°
• β: 107.827 ± 0.001°
• γ: 90°
• Cell volume: 1137.65 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0446
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.601
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes