Information card for entry 4134134

Structure parameters

• Formula: C4 H9 Cl N8 O2
• Calculated formula: C4 H9 Cl N8 O2
• 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: 12.876 ± 0.002 Å
• b: 19.258 ± 0.003 Å
• c: 3.752 ± 0.0007 Å
• α: 90°
• β: 90.828 ± 0.003°
• γ: 90°
• Cell volume: 930.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No