Information card for entry 7128660

Structure parameters

• Common name: 4',4'-dimethyl-5'-phenyl-4,5-bis(trifluoromethyl)-4',5'-dihydro-2?5-spiro[[1,3,2]dioxaphosphole-2,2'-[2,5]epoxybenzo[d][1,3,6,2]trioxaphosphocine]
• Formula: C20 H15 F6 O6 P
• Calculated formula: C20 H15 F6 O6 P
• SMILES: c12c(cccc1)OC1(C(C)(C)OP3(OC(=C(C(F)(F)F)O3)C(F)(F)F)(O2)O1)c1ccccc1
• 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: 10.223 ± 0.002 Å
• b: 13.603 ± 0.003 Å
• c: 15.047 ± 0.003 Å
• α: 104 ± 0.007°
• β: 97.928 ± 0.006°
• γ: 90.021 ± 0.007°
• Cell volume: 2009.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No