Information card for entry 4104588

Structure parameters

• Formula: C53 H32 B Br F15 P
• Calculated formula: C53 H32 B Br 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)c1ccccc1)(c1ccccc1C)(c1ccccc1C)c1ccccc1C.c1ccccc1Br
• Title of publication: Terminal Alkyne Activation by Frustrated and Classical Lewis Acid/Phosphine Pairs
• Authors of publication: Meghan A. Dureen; Douglas W. Stephan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8396 - 8397
• a: 13.0438 ± 0.0005 Å
• b: 14.3208 ± 0.0005 Å
• c: 14.5274 ± 0.0005 Å
• α: 93.602 ± 0.001°
• β: 111.425 ± 0.001°
• γ: 111.947 ± 0.002°
• Cell volume: 2279.78 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No