Information card for entry 4037668

Structure parameters

• Formula: C4 H9 N5 O3 S
• Calculated formula: C4 H9 N5 O3 S
• SMILES: Nc1n(=O)ncnn1=O.O=S(C)C
• 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: 5.4786 ± 0.0002 Å
• b: 8.2604 ± 0.0003 Å
• c: 19.415 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 878.63 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No