Information card for entry 4065908

Structure parameters

• Formula: C43 H54 O3 W
• Calculated formula: C43 H54 O3 W
• SMILES: [W]12(Oc3c(cccc3c3cccc(c23)c2cccc(c2O1)C(C)(C)C)C(C)(C)C)(Oc1c(cccc1C(C)C)C(C)C)=CC(C)(C)C
• Title of publication: Synthesis and Characterization of Tungsten(VI) Alkylidene Complexes Supported by an [OCO]3−Trianionic Pincer Ligand: Progress towards the [tBuOCO]W≡CC(CH3)3Fragment
• Authors of publication: Kuppuswamy, Subramaniam; Peloquin, Andrew J.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4227
• a: 39.001 ± 0.002 Å
• b: 12.5405 ± 0.0008 Å
• c: 31.4372 ± 0.0019 Å
• α: 90°
• β: 90.215 ± 0.001°
• γ: 90°
• Cell volume: 15375.6 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No