Information card for entry 4514426

Structure parameters

• Formula: C7 H10 N8 O5 S
• Calculated formula: C7 H10 N8 O5 S
• Title of publication: Aminonitro Groups Surrounding a Fused Pyrazolotriazine Ring: A Superior Thermally Stable and Insensitive Energetic Material
• Authors of publication: Tang, Yongxing; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.
• Journal of publication: ACS Applied Energy Materials
• Year of publication: 2019
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 2263
• a: 6.7814 ± 0.0014 Å
• b: 7.0285 ± 0.0013 Å
• c: 13.685 ± 0.003 Å
• α: 83.681 ± 0.006°
• β: 76.004 ± 0.006°
• γ: 86.514 ± 0.006°
• Cell volume: 628.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1497
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No