Information card for entry 7056202

Structure parameters

• Formula: C5 H6 N8 O13
• Calculated formula: C5 H6 N8 O13
• SMILES: C(=O)(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: An interesting ring cleavage of 1,2,4-oxadiazole ring
• Authors of publication: Yu, Qiong; Cheng, Guangbin; Ju, Xuehai; Lu, Chunxu; Yang, Hongwei
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 10.396 ± 0.002 Å
• b: 11.229 ± 0.002 Å
• c: 5.8102 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 678.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No