Information card for entry 7236336

Structure parameters

• Formula: C4 H14 N15 O4.5
• Calculated formula: C4 H14 N15 O4.5
• Title of publication: Design and synthesis of N-methylene-C linked tetrazole and nitramino-1,2,4-triazole: an approach to promising energetic materials
• Authors of publication: Tang, Yongxing; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 36
• Pages of publication: 13923
• a: 16.6803 ± 0.0014 Å
• b: 3.7404 ± 0.0003 Å
• c: 42.897 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2676.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No