Information card for entry 4037666

Structure parameters

• Formula: C6 H3 N13
• Calculated formula: C6 H3 N13
• SMILES: n1ncnnc1N(c1nncnn1)c1nncnn1
• 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: 7.2828 ± 0.0005 Å
• b: 15.3529 ± 0.0009 Å
• c: 8.8881 ± 0.0006 Å
• α: 90°
• β: 96.054 ± 0.004°
• γ: 90°
• Cell volume: 988.25 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0851
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No