Information card for entry 7200618

Structure parameters

• Formula: C4 H9 N13 O2
• Calculated formula: C4 H9 N13 O2
• SMILES: [n-]1nnc(n1)Cn1nc(nn1)N(=O)=O.N(N)C(=[NH2+])N
• Title of publication: Synthesis and properties of 5-nitrotetrazole derivatives as new energetic materials
• Authors of publication: Klapötke, Thomas M.; Miró Sabaté, Carles; Rasp, Matthias
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 2240
• a: 5.027 ± 0.005 Å
• b: 30.882 ± 0.004 Å
• c: 14.223 ± 0.006 Å
• α: 90°
• β: 92.413 ± 0.005°
• γ: 90°
• Cell volume: 2206 ± 2 ų
• Cell temperature: 100 ± 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: 0.1266
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No