Information card for entry 7226794

Structure parameters

• Formula: C8 H14 N16 Na2 O6
• Calculated formula: C8 H14 N16 Na2 O6
• SMILES: C(=O)(c1c(c2[n-]nnn2)[nH]nn1)N.O.O.[Na+]
• Title of publication: Nitrogen-rich energetic compounds of 4-carboxamide-5-(1H-tetrazol-5-yl)-1H-1,2,3-triazole and its 1D sodium complex: synthesis and properties
• Authors of publication: Qin, Jian; Li, Tong; Zhang, Jianguo; Zhang, Zhibin
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.766 ± 0.0006 Å
• b: 7.2849 ± 0.0007 Å
• c: 10.7541 ± 0.0009 Å
• α: 109.069 ± 0.002°
• β: 98.932 ± 0.001°
• γ: 103.404 ± 0.002°
• Cell volume: 471.7 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No