Information card for entry 1540709

Structure parameters

• Formula: C9 H10 N18 O4
• Calculated formula: C9 H10 N18 O4
• SMILES: O.o1nc(c2[n-]nnn2)c(Oc2nonc2c2nnn[nH]2)n1.n1c([nH+]c(nc1N)N)N
• Title of publication: A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property
• Authors of publication: Li, Xin; Liu, Xiangyu; Zhang, Sheng; Wu, Haipeng; Wang, Bozhou; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli
• Journal of publication: Journal of Chemical & Engineering Data
• Year of publication: 2016
• Journal volume: 61
• Journal issue: 1
• Pages of publication: 207
• a: 6.6911 ± 0.0015 Å
• b: 10.822 ± 0.002 Å
• c: 12.259 ± 0.003 Å
• α: 85.174 ± 0.004°
• β: 76.655 ± 0.004°
• γ: 84.714 ± 0.004°
• Cell volume: 858.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1612
• Residual factor for significantly intense reflections: 0.1096
• Weighted residual factors for significantly intense reflections: 0.2395
• Weighted residual factors for all reflections included in the refinement: 0.2635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No