Information card for entry 7218305

Structure parameters

• Chemical name: (E)-3,3'-(diazene-1,2-diyl)bis(1,2,4-oxadiazol-5-amine) DMSO hydrate
• Formula: C6 H12 N8 O4 S
• Calculated formula: C6 H12 N8 O4 S
• SMILES: o1nc(nc1N)N=Nc1noc(n1)N.S(=O)(C)C.O
• Title of publication: Azo-substituted 1,2,4-oxadiazoles as insensitive energetic materials
• Authors of publication: Shreeve, J. M.; Thottempudi, Venugopal; Zhang, Jiaheng; He, Chunlin
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.4439 ± 0.0008 Å
• b: 22.253 ± 0.003 Å
• c: 7.6787 ± 0.0009 Å
• α: 90°
• β: 97.771 ± 0.001°
• γ: 90°
• Cell volume: 1260.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No