Information card for entry 7243758

Structure parameters

• Formula: C8 H12 N14 O16
• Calculated formula: C8 H12 N14 O16
• Title of publication: Taming CL-20 through hydrogen bond interaction with nitromethane
• Authors of publication: Zhang, Wenjin; Bao, Lingxiang; Fei, Teng; Lv, Penghao; Sun, Chenghui; Pang, Siping
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 46
• Pages of publication: 8099 - 8103
• a: 8.9053 ± 0.0018 Å
• b: 12.585 ± 0.003 Å
• c: 17.847 ± 0.004 Å
• α: 90°
• β: 90.73 ± 0.03°
• γ: 90°
• Cell volume: 2000 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 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: 0.0564
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No