Information card for entry 7118443

Structure parameters

• Formula: C42 H19 B2 F20 O P
• Calculated formula: C42 H19 B2 F20 O P
• SMILES: [P+]1([C@H]2[B@@]3([O]([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)[C@H]3c1c(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@]3([O]([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)[C@@H]3c1c(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: 11.3678 ± 0.0004 Å
• b: 11.6324 ± 0.0004 Å
• c: 16.8035 ± 0.0007 Å
• α: 70.245 ± 0.002°
• β: 82.445 ± 0.002°
• γ: 79.967 ± 0.003°
• Cell volume: 2052.93 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No