Information card for entry 1513653

Structure parameters

• Formula: C41 H37 B Cl2 F15 P
• Calculated formula: C41 H37 B Cl2 F15 P
• SMILES: [P+](=C\C[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)(C=C)/c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.C(Cl)Cl
• 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: 15.4992 ± 0.0003 Å
• b: 17.104 ± 0.0003 Å
• c: 15.7066 ± 0.0003 Å
• α: 90°
• β: 93.555 ± 0.001°
• γ: 90°
• Cell volume: 4155.78 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No