Information card for entry 7200617

Structure parameters

• Formula: C3 H5 N9 O3
• Calculated formula: C3 H5 N9 O3
• SMILES: O.O=N(=O)c1nnn(n1)Cc1[nH]nnn1
• 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: 6.3238 ± 0.0005 Å
• b: 4.9208 ± 0.0004 Å
• c: 13.0318 ± 0.0012 Å
• α: 90°
• β: 101.132 ± 0.009°
• γ: 90°
• Cell volume: 397.9 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No