Information card for entry 1575165

Structure parameters

• Formula: C7 H6 N4 O13
• Calculated formula: C7 H6 N4 O13
• 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: 8.3535 ± 0.0004 Å
• b: 9.1128 ± 0.0005 Å
• c: 15.6114 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1188.4 ± 0.11 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No