Information card for entry 7040878

Structure parameters

• Formula: C6 H7 N9 O7
• Calculated formula: C6 H7 N9 O7
• SMILES: O=N(=O)c1nc(n(n1)c1c(N(=O)=O)n[nH]c1N(=O)=O)N.OC
• 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: 8.2011 ± 0.0016 Å
• b: 11.917 ± 0.002 Å
• c: 14.159 ± 0.003 Å
• α: 89.83 ± 0.03°
• β: 76.32 ± 0.03°
• γ: 87.38 ± 0.03°
• Cell volume: 1343.1 ± 0.5 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.1639
• Residual factor for significantly intense reflections: 0.1492
• Weighted residual factors for significantly intense reflections: 0.3894
• Weighted residual factors for all reflections included in the refinement: 0.4018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No