Information card for entry 7042964

Structure parameters

• Formula: C8 H16 N20 O2
• Calculated formula: C8 H16 N20 O2
• SMILES: c1([n-]nnn1)/N=N/c1[n-]nnn1.c1([nH+]nc(/C=C/c2n[nH+]c(n2N)N)n1N)N.O.O
• Title of publication: Energetic π-conjugated vinyl bridged triazoles: a thermally stable and insensitive heterocyclic cation
• Authors of publication: Ma, Qing; Chen, Ya; Liao, Longyu; Lu, Huanchang; Fan, Guijuan; Huang, Jinglun
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 5.755 ± 0.002 Å
• b: 8.863 ± 0.004 Å
• c: 9.154 ± 0.004 Å
• α: 77.761 ± 0.007°
• β: 80.303 ± 0.007°
• γ: 78.757 ± 0.007°
• Cell volume: 443.6 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0807
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No