Information card for entry 7219930

Structure parameters

• Formula: C5 H8 N10 O3
• Calculated formula: C5 H8 N10 O3
• SMILES: O=C1NN=C(N1)N(=O)=O.n1nnn2NCCNc12
• Title of publication: A Novel Cocrystal Explosive NTO/TZTN with Good Comprehensive Properties
• Authors of publication: Wu, Jinting; Zhang, Jianguo; Li, Tong; Li, Zhimin; Zhang, Tonglai
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 13.532 ± 0.005 Å
• b: 5.1339 ± 0.0018 Å
• c: 14.727 ± 0.005 Å
• α: 90°
• β: 92.242 ± 0.004°
• γ: 90°
• Cell volume: 1022.3 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1041
• 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