Information card for entry 7044309

Structure parameters

• Formula: C3 H2 N6 O2
• Calculated formula: C3 H2 N6 O2
• SMILES: On1nnnc1c1ncon1
• Title of publication: Exploiting the Energetic Potential of 1,2,4-Oxadiazole Derivatives: Combining the Benefits of 1,2,4-Oxadiazole Framework with Various Energetic Functionalities
• Authors of publication: Yan, Chao; Wang, Kangcai; Liu, Tianlin; Yang, Hongwei; cheng, guangbing; Zhang, Qinghua
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.0167 ± 0.0019 Å
• b: 10.224 ± 0.002 Å
• c: 13.146 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1211.9 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No