Information card for entry 7042963

Structure parameters

• Formula: C6 H12 N10 O4 S
• Calculated formula: C6 H12 N10 O4 S
• SMILES: C(=C\c1n[nH+]c(n1N)N)/c1n[nH+]c(n1N)N.O=S(=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: 6.4108 ± 0.0006 Å
• b: 13.4566 ± 0.0014 Å
• c: 14.2343 ± 0.0011 Å
• α: 90°
• β: 98.654 ± 0.003°
• γ: 90°
• Cell volume: 1213.98 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No