Information card for entry 4517127

Structure parameters

• Formula: C8 H16 N20 O6
• Calculated formula: C8 H16 N20 O6
• SMILES: c1(N(=O)=O)c2c(c(nn2c2[n-]nnn2)N(=O)=O)n(c2[n-]nnn2)n1.O.[NH2+]=C(N)N.C(=[NH2+])(N)N.O
• 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: 3.6702 ± 0.0018 Å
• b: 17.111 ± 0.009 Å
• c: 15.423 ± 0.008 Å
• α: 90°
• β: 93.154 ± 0.012°
• γ: 90°
• Cell volume: 967.1 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No