Information card for entry 7040876

Structure parameters

• Formula: C7 H9 N15 O6
• Calculated formula: C7 H9 N15 O6
• SMILES: O=N(=O)c1nn(c2c(N(=O)=O)n[n-]c2N(=O)=O)c(n1)N.n1(N)c([nH+]nc1N)N
• Title of publication: 1-(3,5-Dinitro-1H-pyrazol-4-yl)-3-nitro-1H-1,2,4-triazol-5-amine (HCPT) and its energetic salts: highly thermally stable energetic materials with high-performance.
• Authors of publication: Li, Chuan; Zhang, Man; Chen, Qishan; Li, Yingying; Gao, Huiqi; Fu, Wei; Zhou, Zhiming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17956 - 17965
• a: 8.0128 ± 0.0008 Å
• b: 9.8962 ± 0.001 Å
• c: 10.5912 ± 0.001 Å
• α: 92.344 ± 0.008°
• β: 108.659 ± 0.009°
• γ: 104.967 ± 0.009°
• Cell volume: 761.67 ± 0.14 ų
• Cell temperature: 104.1 K
• Ambient diffraction temperature: 104.1 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: 0.0516
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No