Information card for entry 1513652

Structure parameters

• Formula: C39 H41 B F10 N P
• Calculated formula: C39 H41 B F10 N P
• SMILES: C=CP(c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)CC[B](c1c(F)c(F)c(c(c1F)F)F)(c1c(F)c(F)c(c(c1F)F)F)[n]1ccccc1
• Title of publication: The frustrated Lewis pair pathway to methylene phosphonium systems
• Authors of publication: Hasegawa, Yasuharu; Kehr, Gerald; Ehrlich, Stephan; Grimme, Stefan; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 797
• a: 38.3733 ± 0.0007 Å
• b: 9.777 ± 0.0002 Å
• c: 22.7086 ± 0.0006 Å
• α: 90°
• β: 117.195 ± 0.001°
• γ: 90°
• Cell volume: 7577.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No