Information card for entry 4132813

Structure parameters

• Formula: C47 H29 B F17 P
• Calculated formula: C47 H29 B F17 P
• SMILES: [P+](C(F)c1ccc(cc1)C)(c1ccccc1C)(c1ccccc1C)c1ccccc1C.F[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Selective Monodefluorination and Wittig Functionalization of gem-Difluoromethyl Groups to Generate Monofluoroalkenes.
• Authors of publication: Mandal, Dipendu; Gupta, Richa; Young, Rowan D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 34
• Pages of publication: 10682 - 10686
• a: 12.5727 ± 0.0015 Å
• b: 13.0829 ± 0.0016 Å
• c: 13.4393 ± 0.0017 Å
• α: 94.145 ± 0.004°
• β: 96.365 ± 0.004°
• γ: 107.952 ± 0.004°
• Cell volume: 2076.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.91 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: 0.1345
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No