Information card for entry 1570010

Structure parameters

• Formula: C7 H3 N9 O10
• Calculated formula: C7 H3 N9 O10
• SMILES: c1c(c(c2c(cn(n2)N(=O)=O)N(=O)=O)n(C(N(=O)=O)N(=O)=O)n1)N(=O)=O
• Title of publication: Pushing the limits of the heat of detonation <i>via</i> the construction of polynitro bipyrazole.
• Authors of publication: Dong, Yaqun; Li, Miao; Liu, Jing; Liu, Yuji; Huang, Wei; Shreeve, Jean'ne M.; Tang, Yongxing
• Journal of publication: Materials horizons
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5729 - 5733
• a: 9.144 Å
• b: 12.629 Å
• c: 12.031 Å
• α: 90°
• β: 99.17°
• γ: 90°
• Cell volume: 1371.58 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1027
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No