Information card for entry 7042961

Structure parameters

• Formula: C6 H12 Cl2 N10 O8
• Calculated formula: C6 H12 Cl2 N10 O8
• SMILES: c1([nH+]nc(/C=C/c2n[nH+]c(n2N)N)n1N)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=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: 12.2856 ± 0.0007 Å
• b: 12.2856 ± 0.0007 Å
• c: 40.49 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6111.4 ± 0.8 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No