Information card for entry 7235814

Structure parameters

• Common name: 5,5-bis(2,3-diaminotriazolium) 5-nitrimino1-H-tetrazolate semihydrate
• Chemical name: 5,5-bis(2,3-diaminotriazolium) 5-nitrimino1-H-tetrazolate semihydrate
• Formula: C5 H11 N16 O2.5
• Calculated formula: C5 H11 N16 O2.5
• SMILES: n1nc(n(N)c1N)c1n[nH+]c(n1N)N.O=N([O-])=Nc1nnn[nH]1.O
• Title of publication: Thermal stabilization of energetic materials by the aromatic nitrogen-rich 4,4′,5,5′-tetraamino-3,3′-bi-1,2,4-triazolium cation
• Authors of publication: Klapötke, Thomas M.; Schmid, Philipp. C.; Schnell, Simon; Stierstorfer, Jörg
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2015
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 2658
• a: 28.2349 ± 0.0008 Å
• b: 12.8429 ± 0.0003 Å
• c: 7.2379 ± 0.0003 Å
• α: 90°
• β: 94.715 ± 0.003°
• γ: 90°
• Cell volume: 2615.71 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No