Information card for entry 4517125

Structure parameters

• Formula: C8 H14 N22 O4
• Calculated formula: C8 H14 N22 O4
• SMILES: c1(nn(c2[n-]nnn2)c2c(nn(c12)c1[n-]nnn1)N(=O)=O)N(=O)=O.NNC(=[NH2+])N.NNC(=[NH2+])N
• Title of publication: Synthesis of Thermally Stable and Insensitive Energetic Materials by Incorporating the Tetrazole Functionality into Fused Ring 3,6-Dinitropyrazolo-[4,3-c]Pyrazole Framework.
• Authors of publication: Xia, Honglei; Zhang, Wenquan; Jin, Yunhe; Song, Siwei; Wang, Kangcai; Zhang, Qinghua
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• a: 7.9219 ± 0.0009 Å
• b: 10.2466 ± 0.0012 Å
• c: 11.8205 ± 0.0014 Å
• α: 90°
• β: 97.146 ± 0.003°
• γ: 90°
• Cell volume: 952.05 ± 0.19 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0576
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No