Information card for entry 7053188

Structure parameters

• Formula: C10 H10 N16 O11
• Calculated formula: C10 H10 N16 O11
• SMILES: O=N(=O)N1C2N(N(=O)=O)[C@@H]3N([C@@H]4N(N(=O)=O)C2N(N(=O)=O)[C@@H]4N([C@H]13)C(=O)N=N#N)C(=O)N=N#N.O(C(=O)C)CC
• Title of publication: Formyl azido substituted nitro hexaazaisowurtzitane ‒ synthesis, characterization and energetic properties
• Authors of publication: Dong, Kai; Wang, Yuan; Gong, Xu-Bin; Zhang, Jing; Sun, Cheng-Hui; Pang, Si-Ping
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 11
• Pages of publication: 3685
• a: 13.161 ± 0.002 Å
• b: 13.007 ± 0.002 Å
• c: 23.346 ± 0.004 Å
• α: 90°
• β: 100.685 ± 0.002°
• γ: 90°
• Cell volume: 3927.2 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No