Information card for entry 4037667

Structure parameters

• Formula: C8 H4 N16 O2
• Calculated formula: C8 H4 N16 O2
• SMILES: c1(nncnn1)Nc1nonc1/N=N/c1c(Nc2nncnn2)non1
• 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: 8.802 ± 0.0005 Å
• b: 6.9928 ± 0.0004 Å
• c: 11.5535 ± 0.0007 Å
• α: 90°
• β: 92.272 ± 0.002°
• γ: 90°
• Cell volume: 710.57 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No