Information card for entry 7246618

Structure parameters

• Formula: C3 H7 N9 O
• Calculated formula: C3 H7 N9 O
• SMILES: c1(c2n[nH]cn2)n(nnn1)[O-].N[NH3+]
• Title of publication: A π-stacking highly stable insensitive energetic inner salt and its insensitive energetic salts
• Authors of publication: Zhang, Jinhao; Jin, Zhiyuan; Xia, Yunlong; Li, Ying; Hao, Wenjia; Guo, Zhicheng; Wang, Ying; Peng, Rufang; Jin, Bo
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 3181 - 3188
• a: 12.9556 ± 0.0015 Å
• b: 8.7565 ± 0.001 Å
• c: 6.4841 ± 0.0008 Å
• α: 90°
• β: 104.077 ± 0.003°
• γ: 90°
• Cell volume: 713.5 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0794
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No