Information card for entry 7016230

Structure parameters

• Formula: C34 H25 B F15 N O3
• Calculated formula: C34 H25 B F15 N O3
• SMILES: [n+]1(CCCCC(=O)O[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(cccc1C)C.O1CCCC1
• 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: 21.3723 ± 0.0009 Å
• b: 17.9944 ± 0.0007 Å
• c: 17.232 ± 0.0007 Å
• α: 90°
• β: 96.933 ± 0.002°
• γ: 90°
• Cell volume: 6578.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No