Information card for entry 7200619

Structure parameters

• Formula: C3 H8 N10 O3
• Calculated formula: C3 H8 N10 O3
• SMILES: O.[NH4+].n1n(Cc2[n-]nnn2)nnc1N(=O)=O
• 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: 7.471 ± 0.0004 Å
• b: 7.8386 ± 0.0005 Å
• c: 18.0365 ± 0.0011 Å
• α: 84.318 ± 0.005°
• β: 78.597 ± 0.005°
• γ: 69.203 ± 0.006°
• Cell volume: 967.47 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No