Information card for entry 7240273

Structure parameters

• Formula: C21 H48 Cl6 N36 O30
• Calculated formula: C21 H48 Cl6 N36 O30
• 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: 10.876 ± 0.004 Å
• b: 12.218 ± 0.004 Å
• c: 12.367 ± 0.005 Å
• α: 66.42 ± 0.007°
• β: 78.642 ± 0.007°
• γ: 69.642 ± 0.007°
• Cell volume: 1408.9 ± 0.9 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1531
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2572
• Weighted residual factors for all reflections included in the refinement: 0.3128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No