Information card for entry 7119284

Structure parameters

• Formula: C46 H29 B2 Cl2 F20 O3 P S
• Calculated formula: C46 H29 B2 Cl2 F20 O3 P S
• SMILES: [P+]1(CC[B](OS2OC1[B]([O]=2)(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)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Reversible formylborane/SO2 coupling at a frustrated Lewis pair framework.
• Authors of publication: Ye, Ke-Yin; Bursch, Markus; Qu, Zheng-Wang; Daniliuc, Constantin G.; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 633 - 635
• a: 10.6838 ± 0.0005 Å
• b: 11.7958 ± 0.0005 Å
• c: 20.5532 ± 0.0009 Å
• α: 81.999 ± 0.001°
• β: 81.481 ± 0.001°
• γ: 65.83 ± 0.001°
• Cell volume: 2328.18 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No