Information card for entry 4077936

Structure parameters

• Formula: C49 H49 B F15 P
• Calculated formula: C49 H49 B F15 P
• SMILES: [P+](CC[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)(c1ccccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C(C)(C)C)C(C)(C)C
• 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: 12.0517 ± 0.0003 Å
• b: 16.2929 ± 0.0005 Å
• c: 23.8126 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4675.8 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No