Information card for entry 7124688

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: 12.8179 ± 0.001 Å
• b: 4.8463 ± 0.0003 Å
• c: 18.2472 ± 0.0012 Å
• α: 90°
• β: 100.494 ± 0.003°
• γ: 90°
• Cell volume: 1114.55 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No