Information card for entry 7037849

Structure parameters

• Formula: C8 H20 Ba2 N16 O12
• Calculated formula: C8 H20 Ba2 N16 O12
• SMILES: c1([O-])n(/N=N/n2c([O-])nnc2)cnn1.O.O.O.O.[Ba+2]
• Title of publication: Nitrogen-rich 4,4'-azo bis(1,2,4-triazolone) salts-the synthesis and promising properties of a new family of high-density insensitive materials.
• Authors of publication: Zhu, Jiaping; Jin, Shaohua; Wan, Li; Zhang, Chunyuan; Li, Lijie; Chen, Shusen; Shu, Qinghai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3590 - 3598
• a: 7.6249 ± 0.0018 Å
• b: 7.846 ± 0.0016 Å
• c: 11.723 ± 0.003 Å
• α: 70.52 ± 0.008°
• β: 85.079 ± 0.01°
• γ: 64.007 ± 0.007°
• Cell volume: 592.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No