Information card for entry 7244596

Structure parameters

• Formula: C5 H6 N8 O7
• Calculated formula: C5 H6 N8 O7
• SMILES: O=N([O-])=Nc1nonc1c1oc(nn1)CON(=O)=O.[NH4+]
• Title of publication: Methyl nitrate energetic compounds based on bicyclic scaffolds of furazan–isofurazan (isoxazole): syntheses, crystal structures and detonation performances
• Authors of publication: Xue, Qi; Bi, Fuqiang; Luo, Yifen; Zhang, Jiarong; Yang, Kaidi; Wang, Bozhou; Xue, Ganglin
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 7712 - 7719
• a: 15.371 ± 0.0008 Å
• b: 9.1833 ± 0.0004 Å
• c: 7.7679 ± 0.0004 Å
• α: 90°
• β: 91.405 ± 0.004°
• γ: 90°
• Cell volume: 1096.16 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1006
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2345
• Weighted residual factors for all reflections included in the refinement: 0.2469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No