Information card for entry 7056203

Structure parameters

• Formula: C4 H5 N7 O7
• Calculated formula: C4 H5 N7 O7
• SMILES: c1(noc(n1)N)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: 8.8179 ± 0.0015 Å
• b: 9.2863 ± 0.0016 Å
• c: 11.802 ± 0.002 Å
• α: 90°
• β: 101.562 ± 0.004°
• γ: 90°
• Cell volume: 946.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No