Information card for entry 7225142

Structure parameters

• Formula: C6 H18 N16 O6
• Calculated formula: C6 H18 N16 O6
• SMILES: [O-]n1nnnc1c1n([O-])nnn1.O.O.O=C(N)NC(=[NH2+])N.O=C(N)NC(=[NH2+])N
• Title of publication: Nitrogen-rich Energetic Salts of 1H,1′H-5,5′-Bistetrazole-1,1′-diolate: Synthesis, Characterization, and Thermal Behaviors
• Authors of publication: Shang, Yu; Jin, Bo; Peng, Ru-Fang; Guo, Zhicheng; Liu, Qiangqiang; Zhao, Jun; Zhang, Qingchun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 3.5356 ± 0.0014 Å
• b: 13.3 ± 0.005 Å
• c: 18.164 ± 0.007 Å
• α: 72.222 ± 0.004°
• β: 87.207 ± 0.004°
• γ: 86.316 ± 0.004°
• Cell volume: 811.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0937
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.24
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No