Information card for entry 4071563

Structure parameters

• Formula: C22 H8 B F15 O
• Calculated formula: C22 H8 B F15 O
• SMILES: [B]([O]1CCCC1)(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
• Title of publication: Reactivity of B(C6F5)3with Simple Early Transition Metal Alkoxides: Alkoxide-Aryl Exchange, THF Ring-Opening, or Acetonitrile CC Coupling
• Authors of publication: Lorber, Christian; Choukroun, Robert; Vendier, Laure
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5017
• a: 14.2611 ± 0.0013 Å
• b: 11.2276 ± 0.0008 Å
• c: 14.7056 ± 0.0012 Å
• α: 90°
• β: 115.967 ± 0.009°
• γ: 90°
• Cell volume: 2116.9 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No