Information card for entry 4071564

Structure parameters

• Formula: C64 H136 N4 O14 Zr4
• Calculated formula: C64 H136 N4 O14 Zr4
• SMILES: C(C)(C)(C)[O]1[Zr]23([N]#CC=C([NH]4[Zr]5([O](C(C)(C)C)[Zr]4([N]#CC=C([NH]3[Zr]1([O]2C(C)(C)C)(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C)([O]5C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)(OC(C)(C)C)OC(C)(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: 14.1142 ± 0.0005 Å
• b: 15.6865 ± 0.0005 Å
• c: 18.9583 ± 0.0006 Å
• α: 90°
• β: 103.676 ± 0.004°
• γ: 90°
• Cell volume: 4078.4 ± 0.2 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: 0.0916
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No