Information card for entry 7124691

Structure parameters

• Formula: C2 H4 N6 O2
• Calculated formula: C2 H4 N6 O2
• 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: 8.0055 ± 0.0007 Å
• b: 6.4742 ± 0.0006 Å
• c: 10.7844 ± 0.001 Å
• α: 90°
• β: 96.224 ± 0.001°
• γ: 90°
• Cell volume: 555.65 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No