Information card for entry 7037846

Structure parameters

• Formula: C4 H4 N8 O2
• Calculated formula: C4 H4 N8 O2
• SMILES: C1=NNC(=O)N1/N=N/N1C=NNC1=O
• 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: 7.581 ± 0.003 Å
• b: 6.325 ± 0.003 Å
• c: 7.891 ± 0.004 Å
• α: 90°
• β: 107.344 ± 0.005°
• γ: 90°
• Cell volume: 361.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0484
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No