Information card for entry 7225143

Structure parameters

• Formula: C6 H12.6 N16 O3.4
• Calculated formula: C6 H12.8 N16 O3.4
• SMILES: [O-]n1nnnc1c1n([O-])nnn1.[nH]1c([nH+]nc1)N.[nH]1c([nH+]nc1)N.O.O
• 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: 19.0634 ± 0.0003 Å
• b: 11.83085 ± 0.00018 Å
• c: 32.1874 ± 0.0007 Å
• α: 90°
• β: 95.3131 ± 0.0017°
• γ: 90°
• Cell volume: 7228.2 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0886
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No