Information card for entry 1570008

Structure parameters

• Formula: C7 H2 N10 O12
• Calculated formula: C7 H2 N10 O12
• SMILES: O=N(=O)C(n1ncc(N(=O)=O)c1c1nn(N(=O)=O)cc1N(=O)=O)(N(=O)=O)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: 15.4453 ± 0.0012 Å
• b: 8.5038 ± 0.0005 Å
• c: 12.4151 ± 0.0011 Å
• α: 90°
• β: 113.671 ± 0.003°
• γ: 90°
• Cell volume: 1493.5 ± 0.2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0684
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No