Information card for entry 7016233

Structure parameters

• Formula: C36 H35 B F15 O4 P
• Calculated formula: C36 H35 B F15 O4 P
• SMILES: [PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c(F)c(F)c([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)O[C@]2(C(=O)[C@H](OC2=O)C)C)c(F)c1F.[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c(F)c(F)c([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)O[C@@]2(C(=O)[C@@H](OC2=O)C)C)c(F)c1F
• 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: 10.026 ± 0.002 Å
• b: 12.823 ± 0.003 Å
• c: 14.762 ± 0.003 Å
• α: 90.192 ± 0.008°
• β: 102.53 ± 0.008°
• γ: 94.474 ± 0.007°
• Cell volume: 1846.6 ± 0.7 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: 0.2735
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.2325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No