Information card for entry 4517128

Structure parameters

• Formula: C6 H10 N18 O4
• Calculated formula: C6 H10 N18 O4
• SMILES: c1(N(=O)=O)c2c(c(N(=O)=O)nn2c2[n-]nnn2)n(c2[n-]nnn2)n1.[NH3+]N.[NH3+]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: 9.1689 ± 0.0004 Å
• b: 5.5698 ± 0.0002 Å
• c: 14.9671 ± 0.0007 Å
• α: 90°
• β: 100.827 ± 0.002°
• γ: 90°
• Cell volume: 750.75 ± 0.06 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: 0.0755
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No