Information card for entry 7118441

Structure parameters

• Formula: C41 H19 B2 F20 P
• Calculated formula: C41 H19 B2 F20 P
• SMILES: [P+]1([C@H]2[B]([H][B]([C@H]2[C@@H](C1)C)(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(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1.[P+]1([C@@H]2[B]([H][B]([C@@H]2[C@H](C1)C)(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(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1
• Title of publication: Cooperative reaction chemistry derived from a borata-diene framework.
• Authors of publication: Yu, Jiangang; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1393 - 1396
• a: 24.6726 ± 0.0005 Å
• b: 20.3084 ± 0.0006 Å
• c: 19.6095 ± 0.0006 Å
• α: 90°
• β: 124.093 ± 0.001°
• γ: 90°
• Cell volume: 8136.8 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No