Information card for entry 7117023

Structure parameters

• Formula: C8 H10 N14 O4
• Calculated formula: C8 H10 N14 O4
• SMILES: c1(N(=O)=O)n[nH]c2c(N(=O)=O)n[nH]c12.c1nc(n[nH]1)N.c1nc(n[nH]1)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: 6.2903 ± 0.0003 Å
• b: 7.2315 ± 0.0003 Å
• c: 15.5555 ± 0.0007 Å
• α: 90°
• β: 92.037 ± 0.002°
• γ: 90°
• Cell volume: 707.15 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0368
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No