Information card for entry 4117656

Structure parameters

• Formula: C39 H54 O4 W
• Calculated formula: C39 H54 O4 W
• SMILES: [W]1(Oc2c(cccc2c2cccc(c2)c2cccc(c2O1)C(C)(C)C)C(C)(C)C)(OC(C)(C)C)([O]1CCCC1)#CC(C)(C)C
• Title of publication: An OCO3-Trianionic Pincer Tungsten(VI) Alkylidyne: Rational Design of a Highly Active Alkyne Polymerization Catalyst
• Authors of publication: Soumya Sarkar; Kevin P. McGowan; Subramaniam Kuppuswamy; Ion Ghiviriga; Khalil A. Abboud; Adam S. Veige
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4509 - 4512
• a: 10.2871 ± 0.0002 Å
• b: 11.244 ± 0.0002 Å
• c: 17.2488 ± 0.0003 Å
• α: 79.01 ± 0.001°
• β: 84.608 ± 0.001°
• γ: 63.709 ± 0.001°
• Cell volume: 1755.84 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.03
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No