Information card for entry 1554843

Structure parameters

• Common name: 1a
• Formula: C16 H23 Cl F6 N3 O2 P
• Calculated formula: C16 H23 Cl F6 N3 O2 P
• SMILES: C(=C(\N(C)C)Cl)(\C(=[N+](C)C)N(C)C)OC(=O)c1ccccc1.[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: 10.7226 ± 0.0003 Å
• b: 12.3939 ± 0.0003 Å
• c: 15.6108 ± 0.0004 Å
• α: 90°
• β: 92.991 ± 0.003°
• γ: 90°
• Cell volume: 2071.77 ± 0.09 ų
• Cell temperature: 123 ± 40 K
• Ambient diffraction temperature: 123 ± 40 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No