Information card for entry 4515259

Structure parameters

• Chemical name: 5-(3,5,6-tris(1H-tetrazol-5-yl)pyrazin-2-yl)-1H-tetrazol-4-ium hydroxonium bis(hydrogen sulfate) trihydrate
• Formula: C8 H16 N18 O12 S2
• Calculated formula: C8 H16 N18 O12 S2
• Title of publication: 2,3,5,6-Tetra(1H-tetrazol-5-yl)pyrazine: A Thermally Stable Nitrogen-Rich Energetic Material
• Authors of publication: Witkowski, Tomasz G.; Sebastiao, Elena; Gabidullin, Bulat; Hu, Anguang; Zhang, Fan; Murugesu, Muralee
• Journal of publication: ACS Applied Energy Materials
• Year of publication: 2018
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 589
• a: 8.3965 ± 0.0016 Å
• b: 9.4271 ± 0.0019 Å
• c: 15.415 ± 0.003 Å
• α: 73.805 ± 0.005°
• β: 77.853 ± 0.005°
• γ: 75.274 ± 0.005°
• Cell volume: 1120.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1412
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No