Information card for entry 7240421

Structure parameters

• Formula: C10 H16 N12 O16 S
• Calculated formula: C10 H16 N12 O16 S
• SMILES: S(=O)(=O)(OCC)OCC.O=N(=O)N1[C@@H]2N(N(=O)=O)C3N(N(=O)=O)[C@@H]2N(N(=O)=O)[C@@H]2N(N(=O)=O)C3N(N(=O)=O)[C@H]12
• 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: 16.135 ± 0.003 Å
• b: 12.819 ± 0.003 Å
• c: 20.762 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4294.3 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.067
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No