Information card for entry 7240423

Structure parameters

• Formula: C6 H6 N12 O12
• Calculated formula: C6 H6 N12 O12
• 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: 16.618 ± 0.003 Å
• b: 13.005 ± 0.003 Å
• c: 21.332 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4610.2 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.1601
• Residual factor for significantly intense reflections: 0.1404
• Weighted residual factors for significantly intense reflections: 0.3255
• Weighted residual factors for all reflections included in the refinement: 0.339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No