Information card for entry 4037665

Structure parameters

• Formula: C2 H3 N5 O2
• Calculated formula: C2 H3 N5 O2
• SMILES: O=n1c(N)n(=O)ncn1
• Title of publication: Intermolecular Weak Hydrogen Bonding (Het-H-N/O): an Effective Strategy for the Synthesis of Monosubstituted 1,2,4,5-Tetrazine-Based Energetic Materials with Excellent Sensitivity.
• Authors of publication: Liu, Yingle; Zhao, Gang; Yu, Qiong; Tang, Yongxing; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 10.2622 ± 0.0014 Å
• b: 14.125 ± 0.002 Å
• c: 6.684 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 968.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No