Information card for entry 4071565

Structure parameters

• Formula: C34 H75 N O8 Zr2
• Calculated formula: C34 H75 N O8 Zr2
• SMILES: C(C)(C)(C)[O]1[Zr]2([N](#CC)[Zr]1([O]2C(C)(C)C)(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
• 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: 17.1407 ± 0.0005 Å
• b: 19.184 ± 0.0006 Å
• c: 26.3148 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8653 ± 0.5 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No