Information card for entry 7244679

Structure parameters

• Formula: C13 H14 N24 O26
• Calculated formula: C13 H14 N24 O26
• Title of publication: Host-guest Energetic Materials: a Promising Strategy of Incorporating Small Insensitive Molecule into the Lattice Cavities of 2, 4, 6, 8, 10, 12-Hexanitrohexaazaisowurtzitane to Enhance the Safety on the Premise of Maintaining the Excellent Energy Density
• Authors of publication: Sun, Shanhu; Wang, Zhiqiang; Zhang, Haobin; Song, Xiaomin; Jin, Dengyu; Xu, Jinjiang; Sun, Jie
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 9.762 ± 0.002 Å
• b: 13.32 ± 0.003 Å
• c: 23.532 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3059.9 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1346
• 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: Yes
• Has Fobs: No