Information card for entry 7240419

Structure parameters

• Formula: C10.5 H15 N12 O16.5
• Calculated formula: C10.5 H15 N12 O16.5
• Title of publication: Solvatomorphism and Phase Transformation of CL-20: Probing Properties and Investigating Mechanisms
• Authors of publication: Pan, Bochen; Wang, Zhanzhong; Shen, Yichun; Wei, Liangxiao; Wei, Hongyuan; Dang, Leping
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 12.632 ± 0.003 Å
• b: 16.415 ± 0.003 Å
• c: 20.567 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4264.7 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No