Information card for entry 7226439

Structure parameters

• Chemical name: 1,4-diamino-3,6-dinitropyrazolo[4,3-c]pyrazole
• Formula: C4 H4 N8 O4
• Calculated formula: C4 H4 N8 O4
• SMILES: c1(N(=O)=O)nn(N)c2c(N(=O)=O)nn(c12)N
• Title of publication: Synthesis, structure and properties of neutral energetic materials based on N-functionalization of 3,6-dinitropyrazolo[4,3-c]pyrazole
• Authors of publication: Li, Yanan; Shu, Yuan-jie; Wang, Bozhou; Zhang, Shengyong; Zhai, Lian-jie
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.082 ± 0.002 Å
• b: 5.4849 ± 0.0013 Å
• c: 16.575 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 825.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No