Information card for entry 1570009

Structure parameters

• Chemical name: 123
• Formula: C8 H4 N6 O4
• Calculated formula: C8 H4 N6 O4
• SMILES: O=N(=O)c1cnn2c1c1n(ncc1N(=O)=O)cc2
• 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: 5.0954 ± 0.0002 Å
• b: 8.4208 ± 0.0004 Å
• c: 11.6907 ± 0.0005 Å
• α: 79.354 ± 0.003°
• β: 78.91 ± 0.003°
• γ: 72.855 ± 0.003°
• Cell volume: 465.97 ± 0.04 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0664
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No