Information card for entry 1514842

Structure parameters

• Formula: C30 H27 B F15 O2 P S
• Calculated formula: C30 H27 B F15 O2 P S
• SMILES: P(=S(=[O][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)=O)(C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Reactions of phosphorus/boron frustrated Lewis pairs with SO2
• Authors of publication: Sajid, Muhammad; Klose, Annika; Birkmann, Birgit; Liang, Liyuan; Schirmer, Birgitta; Wiegand, Thomas; Eckert, Hellmut; Lough, Alan J.; Fröhlich, Roland; Daniliuc, Constantin G.; Grimme, Stefan; Stephan, Douglas W.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 213
• a: 9.4942 ± 0.0004 Å
• b: 29.0008 ± 0.0013 Å
• c: 11.5368 ± 0.0005 Å
• α: 90°
• β: 90.018 ± 0.002°
• γ: 90°
• Cell volume: 3176.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No