Information card for entry 4103599

Structure parameters

• Common name: TAGNTX
• Chemical name: triaminoguanidinium 5-nitro-2H-tetrazol-2-olate
• Formula: C2 H9 N11 O3
• Calculated formula: C2 H9 N11 O3
• SMILES: c1(nn([O-])nn1)N(=O)=O.C(=[NH+]N)(NN)NN
• Title of publication: Nitrotetrazolate-2N-oxides and the Strategy of N-Oxide Introduction
• Authors of publication: Michael Göbel; Konstantin Karaghiosoff; Thomas M. Klapötke; Davin G. Piercey; Jörg Stierstorfer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17216 - 17226
• a: 10.267 ± 0.003 Å
• b: 12.622 ± 0.002 Å
• c: 7.37 ± 0.003 Å
• α: 90°
• β: 93.724 ± 0.005°
• γ: 90°
• Cell volume: 953.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No