Information card for entry 1513650

Structure parameters

• Formula: C39 H41 B F10 N P
• Calculated formula: C39 H41 B F10 N P
• SMILES: P1(CC1CC[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n]1ccccc1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 10.8542 ± 0.0005 Å
• b: 13.8552 ± 0.0005 Å
• c: 14.0717 ± 0.001 Å
• α: 102.35 ± 0.002°
• β: 96.684 ± 0.006°
• γ: 111.631 ± 0.003°
• Cell volume: 1876.71 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No