Information card for entry 1554850

Structure parameters

• Common name: 6a
• Formula: C16 H23 F12 N3 O2 P2
• Calculated formula: C16 H23 F12 N3 O2 P2
• SMILES: c1([o+]c(c(C(=[N+](C)C)N(C)C)o1)N(C)C)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[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: 10.5891 ± 0.0002 Å
• b: 16.2883 ± 0.0004 Å
• c: 13.903 ± 0.0003 Å
• α: 90°
• β: 102.985 ± 0.002°
• γ: 90°
• Cell volume: 2336.65 ± 0.09 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 6
• 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: 0.0846
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No