Information card for entry 7117022

Structure parameters

• Chemical name: 4H-1,2,4-triazol-4-amine 3,6-dinitro-1,4-dihydropyrazolo[4,3-c]pyrazole
• Formula: C8 H10 N14 O4
• Calculated formula: C8 H10 N14 O4
• SMILES: [nH]1c2c(n[nH]c2c(n1)N(=O)=O)N(=O)=O.n1ncn(c1)N.n1ncn(c1)N
• Title of publication: Curious cases of 3,6-dinitropyrazolo[4,3-c]pyrazole-based energetic cocrystals with high nitrogen content: an alternative to salt formation
• Authors of publication: Jiaheng Zhang; Damon A. Parrish; Jean'ne M. Shreeve
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7337
• a: 5.4207 ± 0.0013 Å
• b: 6.797 ± 0.002 Å
• c: 10.53 ± 0.003 Å
• α: 82.822 ± 0.005°
• β: 77.868 ± 0.003°
• γ: 71.33 ± 0.003°
• Cell volume: 358.65 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No