Information card for entry 7708240

Structure parameters

• Formula: C5 H9 N11 O5
• Calculated formula: C5 H9 N11 O5
• SMILES: o1nc(c2nn3c([nH+]nc3n2N)N)c(N)n1.O.O=N(=O)[O-]
• Title of publication: Synthesis of nitrogen-rich and thermostable energetic materials based on hetarenecarboxylic acids
• Authors of publication: Lei, Caijin; Yang, Hongwei; Zhang, Qinghua; Cheng, Guangbin
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 7.0384 ± 0.0003 Å
• b: 13.0429 ± 0.0006 Å
• c: 12.7579 ± 0.0006 Å
• α: 90°
• β: 104.682 ± 0.002°
• γ: 90°
• Cell volume: 1132.95 ± 0.09 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.0549
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No