Information card for entry 7061034

Structure parameters

• Formula: C5 H4 N12 O2
• Calculated formula: C5 H4 N12 O2
• SMILES: c1(c(non1)NCNc1c(non1)N=N#N)N=N#N
• Title of publication: C5H2N14O6: achieving azido-based materials with zero oxygen balance and good energetic performance
• Authors of publication: Lang, Qing; Wang, Qian; Lin, Qiuhan; Xu, Yuangang; Lu, Ming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 20542 - 20546
• a: 13.252 ± 0.002 Å
• b: 4.7966 ± 0.0008 Å
• c: 17.536 ± 0.003 Å
• α: 90°
• β: 105.273 ± 0.005°
• γ: 90°
• Cell volume: 1075.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No