Information card for entry 7055909

Structure parameters

• Formula: C7 H6 N8 O8
• Calculated formula: C7 H6 N8 O8
• SMILES: c1(c(c2noc(C)n2)non1)NCC(N(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: Compounds based on 3-amino-4-(5-methyl-1,2,4-oxadiazol-3-yl)furazan as insensitive energetic materials
• Authors of publication: Yu, Qiong; Cheng, Guangbin; Ju, Xuehai; Lu, Chunxu; Lin, Qiuhan; Yang, Hongwei
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 1202
• a: 5.9313 ± 0.0006 Å
• b: 25.036 ± 0.003 Å
• c: 8.5659 ± 0.0009 Å
• α: 90°
• β: 93.723 ± 0.004°
• γ: 90°
• Cell volume: 1269.3 ± 0.2 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No