Information card for entry 7060604

Structure parameters

• Formula: C4 H10 N10 O2
• Calculated formula: C4 H10 N10 O2
• SMILES: [O-]c1nn2c(nnc2nn1)N.O.NC(=[NH2+])N
• Title of publication: Boosting intermolecular interactions of fused cyclic explosives: the way to thermostable and insensitive energetic materials with high density
• Authors of publication: Chen, Xiang; Guo, Zhaoqi; Zhang, Cong; Zhang, Jianguo; Ma, Haixia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 9358 - 9367
• a: 3.7934 ± 0.0004 Å
• b: 7.4317 ± 0.0007 Å
• c: 8.7328 ± 0.0008 Å
• α: 105.198 ± 0.005°
• β: 100.874 ± 0.005°
• γ: 92.381 ± 0.005°
• Cell volume: 232.24 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No