Information card for entry 1554845

Structure parameters

• Formula: C28 H41 F6 N4 O2 P
• Calculated formula: C28 H41 F6 N4 O2 P
• SMILES: C(=O)(C(C(=[N+](C)C)N(C)C)OC(=N\c1c(cccc1C(C)C)C(C)C)\c1ccccc1)N(C)C.[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: 36.485 ± 0.007 Å
• b: 10.158 ± 0.002 Å
• c: 16.856 ± 0.003 Å
• α: 90°
• β: 92.44 ± 0.03°
• γ: 90°
• Cell volume: 6241 ± 2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No