Information card for entry 7708145

Structure parameters

• Formula: C6 H12 N14 O6
• Calculated formula: C6 H12 N14 O6
• Title of publication: Energetic isomers of bridged oxadiazole nitramines: the effect of asymmetric heterocyclics on stability and energetic properties
• Authors of publication: Liao, Sicheng; Liu, Tianlin; Zhou, Zhiyu; Wang, Kangcai; Song, Siwei; Zhang, Qinghua
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 5.8001 ± 0.0016 Å
• b: 18.03 ± 0.005 Å
• c: 7.0255 ± 0.0019 Å
• α: 90°
• β: 92.537 ± 0.009°
• γ: 90°
• Cell volume: 734 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1223
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No