Information card for entry 7221186

Structure parameters

• Formula: C H6 N6 O
• Calculated formula: C H6 N6 O
• SMILES: n1(nnnc1[O-])N.[NH4+]
• Title of publication: Nitrogen-rich salts of 1-aminotetrazol-5-one: oxygen-containing insensitive energetic materials with high thermal stability
• Authors of publication: Yin, Xin; Wu, Jin-Ting; Jin, Xin; Xu, Cai-Xia; He, Piao; Li, Tong; Wang, Kun; Qin, Jian; Zhang, Jian-Guo
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 74
• Pages of publication: 60005
• a: 10.6535 ± 0.0007 Å
• b: 6.5711 ± 0.0005 Å
• c: 6.9431 ± 0.0006 Å
• α: 90°
• β: 101.531 ± 0.002°
• γ: 90°
• Cell volume: 476.24 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0965
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No