Information card for entry 7240274

Structure parameters

• Formula: C7 H18 N12 O7 S
• Calculated formula: C7 H18 N12 O7 S
• SMILES: S(=O)(=O)([O-])[O-].O.n1(N)c(n[nH+]c1N)c1n[nH]c(c2n(N)c([nH+]n2)N)c1.O.O
• Title of publication: Superior thermally robust energetic materials featuring Z-E isomeric bis(3,4-diamino-1,2,4-triazol-5-yl)-1H-pyrazole: self-assembly nitrogen-rich tubes and templates with Hofmeister anions capture architecture
• Authors of publication: Geng, Wenjing; Jia, Yunfei; Chen, Ya; Ma, Qing; Fan, Guijuan; Liao, Longyu
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 6.6062 ± 0.0007 Å
• b: 10.0221 ± 0.0011 Å
• c: 24.619 ± 0.003 Å
• α: 90°
• β: 95.193 ± 0.004°
• γ: 90°
• Cell volume: 1623.3 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.1197
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No