Information card for entry 4077940

Structure parameters

• Formula: C40 H29 B Cl2 F15 O2 P
• Calculated formula: C40 H29 B Cl2 F15 O2 P
• SMILES: [P+](C(=O)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)(CC)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Reactions of Modified Intermolecular Frustrated P/B Lewis Pairs with Dihydrogen, Ethene, and Carbon Dioxide
• Authors of publication: Harhausen, Marcel; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2801
• a: 11.8807 ± 0.0004 Å
• b: 13.8628 ± 0.0003 Å
• c: 24.357 ± 0.0007 Å
• α: 90°
• β: 98.872 ± 0.002°
• γ: 90°
• Cell volume: 3963.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No