Information card for entry 4024104

Structure parameters

• Formula: C32 H31 F12 N O2 P2 S2
• Calculated formula: C32 H31 F12 N O2 P2 S2
• SMILES: [S+]1([C@@H](C)[C@H]([S+]2c3c(Oc4c2cccc4)cccc3)C(C)C)c2c(Oc3c1cccc3)cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.[S+]1([C@H](C)[C@@H]([S+]2c3c(Oc4c2cccc4)cccc3)C(C)C)c2c(Oc3c1cccc3)cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Addition of the Phenoxathiin Cation Radical to Alkenes and Nonconjugated Dienes. Formation of (E)- and (Z)-(10-Phenoxathiiniumyl)alkenes and (E)- and (Z)-(10-Phenoxathiiniumyl)dienes on Basic Alumina
• Authors of publication: Bing-Jun Zhao; Henry J. Shine; John N. Marx; Cristina Hofmann; Kenton H. Whitmire
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6154 - 6161
• a: 17.415 ± 0.003 Å
• b: 12.538 ± 0.002 Å
• c: 17.415 ± 0.003 Å
• α: 90°
• β: 113°
• γ: 90°
• Cell volume: 3500.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No