Information card for entry 7129685

Structure parameters

• Formula: C14 H25 N18 O14.5
• Calculated formula: C13 H22 N18 O14
• SMILES: OCC.o1nc(nc1C(=N([O-])=O)N(=O)=O)c1nonc1NNc1nonc1c1noc(n1)C(=N([O-])=O)N(=O)=O.N[NH3+].OC.N[NH3+]
• Title of publication: Unraveling the reactivity of the azo bridge in 3,3′-(5-dinitromethyl-1,2,4-oxadiazolyl)-4,4′-azofurazanate in the synthesis of energetic compounds
• Authors of publication: Chen, Peng; Qiu, Lili; Yin, Ping; He, Chunlin; Pang, Siping; Shreeve, Jean’ne M.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 3.6502 ± 0.0005 Å
• b: 17.024 ± 0.003 Å
• c: 41.865 ± 0.006 Å
• α: 90°
• β: 92.467 ± 0.004°
• γ: 90°
• Cell volume: 2599.1 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.209
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No