Information card for entry 4126429

Structure parameters

• Formula: C6 N10 O8
• Calculated formula: C6 N10 O8
• SMILES: O=N(=O)c1nn2nnn3nc(N(=O)=O)c(N(=O)=O)c3c2c1N(=O)=O
• Title of publication: Balancing Excellent Performance and High Thermal Stability in a Dinitropyrazole Fused 1,2,3,4-Tetrazine.
• Authors of publication: Tang, Yongxing; Kumar, Dheeraj; Shreeve, Jean'ne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.8872 ± 0.0012 Å
• b: 11.9464 ± 0.0019 Å
• c: 11.9276 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1123.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No