Information card for entry 7128661

Structure parameters

• Formula: C23 H19 F6 O6 P
• Calculated formula: C23 H19 F6 O6 P
• SMILES: P123(OC(=C(O1)C(F)(F)F)C(F)(F)F)Oc1c(OC(O3)(C3(O2)CCCCC3)c2ccccc2)cccc1
• Title of publication: The formation of cage phosphoranes and their rearrangements in the reactions of substituted 2-(3-oxo-3-phenyl)ethoxybenzo[d]-1,3,2-dioxaphospholes with perfluorodiacetyl.
• Authors of publication: Mironov, Vladimir F.; Dimukhametov, Mudaris N.; Ivkova, Gulnara A.; Khayarov, Khasan R.; Islamov, Daut R.; Litvinov, Igor A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 68
• Pages of publication: 8516 - 8519
• a: 10.1241 ± 0.0001 Å
• b: 13.5556 ± 0.0002 Å
• c: 34.2865 ± 0.0004 Å
• α: 90°
• β: 98.111 ± 0.001°
• γ: 90°
• Cell volume: 4658.35 ± 0.1 ų
• Cell temperature: 99.99 ± 0.13 K
• Ambient diffraction temperature: 99.99 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No