Information card for entry 4517124

Structure parameters

• Formula: C6 H2 N14 O4
• Calculated formula: C6 H2 N14 O4
• SMILES: c1(nn(c2c(nn(c12)c1n[nH]nn1)N(=O)=O)c1n[nH]nn1)N(=O)=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: 5.043 ± 0.003 Å
• b: 9.76 ± 0.005 Å
• c: 12.363 ± 0.006 Å
• α: 90°
• β: 101.057 ± 0.011°
• γ: 90°
• Cell volume: 597.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1148
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No