Information card for entry 7237673

Structure parameters

• Formula: C4 H7 Cl N6 O8
• Calculated formula: C4 H7 Cl N6 O8
• Title of publication: Hunting for advanced high-energy-density materials with well-balanced energy and safety through an energetic host‒guest inclusion strategy
• Authors of publication: Wang, Yi; Song, Siwei; Huang, Chuan; Qi, Xiujuan; Wang, Kangcai; Liu, Yuji; Zhang, Qinghua
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 33
• Pages of publication: 19248
• a: 12.41 ± 0.002 Å
• b: 9.959 ± 0.0019 Å
• c: 16.305 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2015.2 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No