Information card for entry 7232061

Structure parameters

• Formula: C6 H2 N14 O2
• Calculated formula: C6 H2 N14 O2
• Title of publication: Boosting the performance of energetic materials through thermally-induced conformational transition
• Authors of publication: Liu, Yang; Shen, Cheng; Lu, Ming
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 796
• a: 5.7955 ± 0.0012 Å
• b: 9.7961 ± 0.0019 Å
• c: 19.767 ± 0.004 Å
• α: 90°
• β: 92.904 ± 0.007°
• γ: 90°
• Cell volume: 1120.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0653
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No