Information card for entry 4515260

Structure parameters

• Chemical name: 2,3,5,6-tetra(1H-tetrazol-5-yl)pyrazine bis tetrahydrofuran solvate dihydrate
• Formula: C16 H24 N18 O4
• Calculated formula: C16 H24 N18 O4
• SMILES: c1(c2nnn[nH]2)nc(c2[nH]nnn2)c(c2[nH]nnn2)nc1c1[nH]nnn1.C1CCCO1.O.C1CCCO1.O
• 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: 14.614 ± 0.011 Å
• b: 6.058 ± 0.004 Å
• c: 14.036 ± 0.01 Å
• α: 90°
• β: 92.05 ± 0.011°
• γ: 90°
• Cell volume: 1241.8 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No