Information card for entry 7021774

Structure parameters

• Common name: AzNBT
• Chemical name: 5-(5-azido-1H-1,2,4-triazol-3-yl)-3-nitro-1H-1,2,4-triazole
• Formula: C4 H6 N10 O4
• Calculated formula: C4 H6 N10 O4
• SMILES: O=N(=O)c1n[nH]c(n1)c1n[nH]c(n1)N=N#N.O.O
• Title of publication: Asymmetrically substituted 5,5'-bistriazoles - nitrogen-rich materials with various energetic functionalities.
• Authors of publication: Dippold, Alexander A.; Klapötke, Thomas M; Oswald, Michaela
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 31
• Pages of publication: 11136 - 11145
• a: 7.479 ± 0.0007 Å
• b: 11.8671 ± 0.0012 Å
• c: 12.1234 ± 0.0012 Å
• α: 98.918 ± 0.008°
• β: 91.332 ± 0.008°
• γ: 107.056 ± 0.009°
• Cell volume: 1013.55 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No