Information card for entry 7215083

Structure parameters

• Common name: TKX50, Thomas Klapoetke 50 Year Explosive
• Chemical name: Bishydroxylammonium 5,5-1N-oxidotetrazolate
• Formula: C2 H8 N10 O4
• Calculated formula: C2 H8 N10 O4
• SMILES: n1(nnnc1c1n(nnn1)[O-])[O-].O[NH3+].[NH3+]O
• Title of publication: Pushing the limits of energetic materials – the synthesis and characterization of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate
• Authors of publication: Fischer, Niko; Fischer, Dennis; Klapötke, Thomas M.; Piercey, Davin G.; Stierstorfer, Jörg
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 38
• Pages of publication: 20418
• a: 5.426 ± 0.0005 Å
• b: 11.6597 ± 0.0012 Å
• c: 6.5013 ± 0.0007 Å
• α: 90°
• β: 95.256 ± 0.009°
• γ: 90°
• Cell volume: 409.58 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.0471
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No