Information card for entry 7042962

Structure parameters

• Formula: C12 H12 N20 O12
• Calculated formula: C12 H12 N20 O12
• SMILES: C(=C\c1n[nH+]c(n1N)N)/c1n(c([nH+]n1)N)N.c1([n-]nc(c1N(=O)=O)N(=O)=O)N(=O)=O.c1(c(c([n-]n1)N(=O)=O)N(=O)=O)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: 13.4466 ± 0.0013 Å
• b: 5.9301 ± 0.0006 Å
• c: 15.0419 ± 0.0016 Å
• α: 90°
• β: 97.917 ± 0.004°
• γ: 90°
• Cell volume: 1188 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No