Information card for entry 4134133

Structure parameters

• Formula: C4 H2 N10 O2
• Calculated formula: C4 H2 N10 O2
• SMILES: O=N(=O)c1c(N)c(N=N#N)nn2nnnc12
• Title of publication: Nitrogen-Rich Tetrazolo[1,5-b]pyridazine: Promising Building Block for Advanced Energetic Materials.
• Authors of publication: Huang, Wei; Tang, Yongxing; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.5532 ± 0.001 Å
• b: 9.8822 ± 0.0011 Å
• c: 9.8764 ± 0.0011 Å
• α: 90°
• β: 105.449 ± 0.002°
• γ: 90°
• Cell volume: 804.63 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1702
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No