Information card for entry 1554844

Structure parameters

• Formula: C17 H23 Cl2 F6 N2 O2 P
• Calculated formula: C17 H23 Cl2 F6 N2 O2 P
• SMILES: C(=C(\C(=[N+](C)C)Cl)OC(=O)c1c(cc(cc1C)C)C)(/N(C)C)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Stable dicationic dioxoliums and fate of their dioxolyl radicals
• Authors of publication: Devillard, Marc; Regnier, Vianney; Pecaut, Jacques; Martin, David
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3184
• a: 11.8795 ± 0.0005 Å
• b: 14.5176 ± 0.0005 Å
• c: 12.6593 ± 0.0006 Å
• α: 90°
• β: 102.138 ± 0.004°
• γ: 90°
• Cell volume: 2134.44 ± 0.16 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 7
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No