Information card for entry 7235813

Structure parameters

• Common name: bis(diaminotriazolium) 5-nitriminotetrazolate hydrate
• Chemical name: bis(diaminotriazolium) 5-nitriminotetrazolate hydrate
• Formula: C16 H36 N54 O10
• Calculated formula: C16 H36 N54 O10
• 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: 10.9541 ± 0.0003 Å
• b: 19.709 ± 0.0004 Å
• c: 20.4037 ± 0.0007 Å
• α: 90°
• β: 104.295 ± 0.003°
• γ: 90°
• Cell volume: 4268.7 ± 0.2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No