Information card for entry 7124689

Structure parameters

• Chemical name: 2,4-dinitro-1H-imidazole-1,5-diamine
• Formula: C3 H4 N6 O4
• Calculated formula: C3 H4 N6 O4
• Title of publication: Energetic aminated-azole assemblies from intramolecular and intermolecular N-HO and N-HN hydrogen bonds.
• Authors of publication: He, Chunlin; Yin, Ping; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 52
• Pages of publication: 8123 - 8126
• a: 12.7338 ± 0.0004 Å
• b: 9.977 ± 0.0003 Å
• c: 5.136 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 652.5 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No