Information card for entry 4077939

Structure parameters

• Formula: C52 H49 B F15 O2 P
• Calculated formula: C52 H49 B 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)(c1c(cccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C1CCCCC1)C1CCCCC1
• 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: 9.2878 ± 0.0004 Å
• b: 12.0852 ± 0.0005 Å
• c: 22.1319 ± 0.0011 Å
• α: 85.623 ± 0.002°
• β: 82.11 ± 0.002°
• γ: 81.036 ± 0.002°
• Cell volume: 2426.79 ± 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: 0.0873
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No