Information card for entry 7058167

Structure parameters

• Common name: DDT-Na
• Chemical name: Sodium 2,5-ditetrazolyl-1,3,4-triazolate hydrate
• Formula: C4 H6 N11 Na O2
• Calculated formula: C4 H6 N11 Na O2
• SMILES: c1nnnn1c1[n-]c(nn1)n1cnnn1.O.O.[Na+]
• Title of publication: Synthesis of 3,5-ditetrazolyl-1,2,4-triazole-based complexes: a strategy for developing C‒N-linked triheterocyclic energetic compounds
• Authors of publication: Wu, Le; He, Piao; Li, Zhimin; Wang, Qianyou; Yang, Junqing; Sinditskii, Valery P.; Zhang, Jian-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4975
• a: 16.945 ± 0.0018 Å
• b: 9.0878 ± 0.0009 Å
• c: 7.0912 ± 0.0007 Å
• α: 90°
• β: 109.43 ± 0.003°
• γ: 90°
• Cell volume: 1029.8 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No