Information card for entry 7247000

Structure parameters

• Formula: C3 H7 N7 O8
• Calculated formula: C3 H7 N7 O8
• SMILES: O=N(=O)C(=N([O-])=O)n1nc(N(=O)=O)cn1.O[NH3+].O
• Title of publication: Regulation of stability and density of energetic materials <i>via</i> isomerism.
• Authors of publication: Zhang, Wenjin; Yang, Yiling; Shi, Shaoyi; Pang, Siping; Li, Yuchuan; Sun, Chenghui
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 30
• Pages of publication: 20168 - 20172
• a: 6.4647 ± 0.0007 Å
• b: 15.866 ± 0.002 Å
• c: 10.027 ± 0.0011 Å
• α: 90°
• β: 96.745 ± 0.004°
• γ: 90°
• Cell volume: 1021.3 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1062
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No