Information card for entry 1575163

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: 6.0238 ± 0.0003 Å
• b: 8.8265 ± 0.0004 Å
• c: 12.058 ± 0.0007 Å
• α: 69.746 ± 0.002°
• β: 89.688 ± 0.002°
• γ: 72.481 ± 0.002°
• Cell volume: 570.07 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No