Information card for entry 1575161

Structure parameters

• Formula: C7 H7 N3 O12
• Calculated formula: C7 H7 N3 O12
• Title of publication: Impact of stereochemistry in 3D energetic materials science: a case based on peripheral editing of the 2,4,10-trioxaadamantane backbone.
• Authors of publication: Li, Huan; Zhou, Qi; Hou, Tianjiao; Yi, Zhenxin; Wang, Guixiang; Zhu, Long; Gao, Yuan; Zhang, Yu; Luo, Jun
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 34
• Pages of publication: 15587 - 15596
• a: 6.6576 ± 0.0002 Å
• b: 18.5752 ± 0.0005 Å
• c: 9.4128 ± 0.0002 Å
• α: 90°
• β: 100.585 ± 0.001°
• γ: 90°
• Cell volume: 1144.24 ± 0.05 ų
• Cell temperature: 301 K
• Ambient diffraction temperature: 301 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: 0.0451
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No