Information card for entry 4071566

Structure parameters

• Formula: C48 H54 B2 F20 O8 Zr2
• Calculated formula: C48 H54 B2 F20 O8 Zr2
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[B]1([O]2[Zr]3([O]([B](c5c(c(c(c(c5F)F)F)F)F)(c5c(c(F)c(c(c5F)F)F)F)[O]3[Zr]2([O]1C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)c1c(c(F)c(c(c1F)F)F)F
• 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: 10.872 ± 0.002 Å
• b: 11.866 ± 0.003 Å
• c: 12.017 ± 0.003 Å
• α: 110.37 ± 0.02°
• β: 105.386 ± 0.018°
• γ: 98.153 ± 0.018°
• Cell volume: 1353.4 ± 0.6 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0488
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No