Information card for entry 7044306

Structure parameters

• Formula: C3 H5 N5 O6
• Calculated formula: C3 H5 N5 O6
• SMILES: o1nc(nc1)C(=N([O-])=O)N(=O)=O.O[NH3+]
• 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: 6.736 ± 0.0007 Å
• b: 8.1254 ± 0.0009 Å
• c: 8.4748 ± 0.0009 Å
• α: 62.402 ± 0.002°
• β: 83.171 ± 0.002°
• γ: 65.905 ± 0.002°
• Cell volume: 373.84 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No