Information card for entry 7240422

Structure parameters

• Formula: C12 H16 N12 O16
• Calculated formula: C12 H16 N12 O16
• 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: 7.9666 ± 0.0016 Å
• b: 18.078 ± 0.004 Å
• c: 15.915 ± 0.003 Å
• α: 90°
• β: 96.91 ± 0.03°
• γ: 90°
• Cell volume: 2275.4 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No