Information card for entry 4130489

Structure parameters

• Formula: C31 H32 B F10 O4 P
• Calculated formula: C31 H32 B F10 O4 P
• SMILES: P1(C[C@]2([C@@H]3C[B]([O]=C(OC)[C@]23C=1C(=O)OC)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)(C(C)(C)C)C(C)(C)C.P1(C[C@@]2([C@H]3C[B]([O]=C(OC)[C@@]23C=1C(=O)OC)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Phospha-Claisen Type Reactions at Frustrated Lewis Pair Frameworks.
• Authors of publication: Chen, Guo-Qiang; Kehr, Gerald; Mück-Lichtenfeld, Christian; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8554 - 8559
• a: 12.1821 ± 0.0002 Å
• b: 18.7258 ± 0.0003 Å
• c: 14.2778 ± 0.0002 Å
• α: 90°
• β: 105.022 ± 0.001°
• γ: 90°
• Cell volume: 3145.74 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No