Information card for entry 7042966

Structure parameters

• Formula: C18 H16 N16 O14
• Calculated formula: C18 H16 N16 O14
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1([nH+]nc(/C=C/c2n[nH+]c(n2N)N)n1N)N.c1([O-])c(cc(cc1N(=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: 6.804 ± 0.002 Å
• b: 8.943 ± 0.003 Å
• c: 21.067 ± 0.007 Å
• α: 90°
• β: 92.639 ± 0.006°
• γ: 90°
• Cell volume: 1280.5 ± 0.7 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1935
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No