Information card for entry 7201313

Structure parameters

• Common name: C3 H7 N10, N O3, H2 O
• Formula: C3 H9 N11 O4
• Calculated formula: C3 H9 N11 O4
• SMILES: c1(n[nH]nn1)n1c(N)[n+](c(N)n1)N.N(=O)(=O)[O-].O
• Title of publication: A thermally stable nitrogen-rich energetic material—3,4,5-triamino-1-tetrazolyl-1,2,4-triazole (TATT)
• Authors of publication: Tao, Guo-Hong; Twamley, Brendan; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 32
• Pages of publication: 5850
• a: 13.7734 ± 0.0008 Å
• b: 10.4858 ± 0.0006 Å
• c: 7.0995 ± 0.0004 Å
• α: 90°
• β: 102.906 ± 0.001°
• γ: 90°
• Cell volume: 999.44 ± 0.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No