Information card for entry 4132927

Structure parameters

• Formula: C72.44 H93.74 O6.57 Zr
• Calculated formula: C72.437 H93.526 O6.563 Zr
• Title of publication: Oxidative Coupling with Zr(IV) Supported by a Noninnocent Anthracene-Based Ligand: Application to the Catalytic Cotrimerization of Alkynes and Nitriles to Pyrimidines.
• Authors of publication: Low, Choon Heng; Rosenberg, Jeffrey N.; Lopez, Marco A.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 38
• Pages of publication: 11906 - 11910
• a: 12.4092 ± 0.0006 Å
• b: 12.775 ± 0.0008 Å
• c: 20.5948 ± 0.0017 Å
• α: 93.281 ± 0.003°
• β: 103.293 ± 0.004°
• γ: 99.373 ± 0.003°
• Cell volume: 3119.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No