Information card for entry 4132928

Structure parameters

• Formula: C92.42 H96.49 O3 Zr
• Calculated formula: C92.422 H96.493 O3 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: 12.35 ± 0.002 Å
• b: 12.845 ± 0.002 Å
• c: 27.404 ± 0.004 Å
• α: 78.961 ± 0.007°
• β: 80.374 ± 0.005°
• γ: 63.052 ± 0.012°
• Cell volume: 3787.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0749
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No