Information card for entry 7250103

Structure parameters

• Formula: C3 H5 N7 O3
• Calculated formula: C3 H5 N7 O3
• SMILES: c1(c2n[nH+]c(N)o2)n(nnn1)[O-].O
• Title of publication: Constructing an energetic hydroxytetrazole with high thermal stability by linking aminotriazole to 1-hydroxytetrazole
• Authors of publication: Yang, Feng; Jiang, Shuaijie; Xu, Yuangang; Wang, Quan; He, Zhiwei; Lu, Ming
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 2570 - 2576
• a: 7.2861 ± 0.0005 Å
• b: 5.9922 ± 0.0004 Å
• c: 8.2491 ± 0.0006 Å
• α: 90°
• β: 97.669 ± 0.002°
• γ: 90°
• Cell volume: 356.93 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No