Information card for entry 1554454

Structure parameters

• Chemical name: 1,1-phenylenedioxa-5-phenyl-3,3,7,7-tetrakis(trifluoromethyl)-1-phospha-2,6,8-trioxabicyclo[4.3.2(1,5)]octane
• Formula: C20 H11 F12 O5 P
• Calculated formula: C20 H11 F12 O5 P
• SMILES: C1(CC2(OC(P3(Oc4ccccc4O3)(O1)O2)(C(F)(F)F)C(F)(F)F)c1ccccc1)(C(F)(F)F)C(F)(F)F
• Title of publication: Tandem dihetero-Diels–Alder and Huisgen cycloaddition reactions. Synthesis, crystal structure and hydrolysis of the novel cage phosphoranes
• Authors of publication: Khasiyatullina, Nadezhda R.; Baronova, Tamara A.; Mironova, Ekaterina V.; Fayzullin, Robert R.; Litvinov, Igor A.; Efimov, Sergey V.; Musin, Rashid Z.; Klochkov, Vladimir V.; Mironov, Vladimir F.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3113
• a: 15.787 ± 0.009 Å
• b: 10.811 ± 0.006 Å
• c: 13.977 ± 0.008 Å
• α: 90°
• β: 112.816 ± 0.007°
• γ: 90°
• Cell volume: 2199 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No