Information card for entry 7016229

Structure parameters

• Formula: C41 H41 B F15 O2 P
• Calculated formula: C41 H41 B F15 O2 P
• SMILES: [P+](CCCCC(=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)(C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Title of publication: Ring openings of lactone and ring contractions of lactide by frustrated Lewis pairs.
• Authors of publication: Kreitner, Christoph; Geier, Stephen J.; Stanlake, Louisa J. E.; Caputo, Christopher B.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 25
• Pages of publication: 6771 - 6777
• a: 10.9269 ± 0.0007 Å
• b: 12.7792 ± 0.0008 Å
• c: 14.1384 ± 0.0008 Å
• α: 88.639 ± 0.003°
• β: 85.623 ± 0.003°
• γ: 89.851 ± 0.003°
• Cell volume: 1967.9 ± 0.2 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: 0.0618
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No