Information card for entry 4117658

Structure parameters

• Formula: C39 H52 O4 W
• Calculated formula: C39 H52 O4 W
• SMILES: [W]12(Oc3c(c4c2c(ccc4)c2c(O1)c(ccc2)C(C)(C)C)cccc3C(C)(C)C)([O]1CCCC1)([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: 16.6415 ± 0.0008 Å
• b: 11.6477 ± 0.0005 Å
• c: 18.3227 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3551.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No