Information card for entry 7712978

Structure parameters

• Formula: C5 H3 N7 O6
• Calculated formula: C5 H3 N7 O6
• SMILES: o1nc(N(=O)=O)c(n1)n1nnc(c1)CON(=O)=O
• Title of publication: Impact of regiochemistry in energetic materials science: a case of (nitratomethyl-1,2,3-triazolyl)furazans
• Authors of publication: Epishina, Margarita; Kulikov, Alexander; Ananyev, Ivan V.; Anisimov, Aleksei A.; Monogarov, Konstantin Alexandrovich; Fershtat, Leonid
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 11.2782 ± 0.0003 Å
• b: 6.343 ± 0.0002 Å
• c: 13.7366 ± 0.0004 Å
• α: 90°
• β: 104.613 ± 0.001°
• γ: 90°
• Cell volume: 950.9 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No