Information card for entry 4065910

Structure parameters

• Formula: C88 H102 O6 W2
• Calculated formula: C88 H102 O6 W2
• SMILES: [W]12(Oc3c(cccc3c3cccc(c23)c2cccc(c2O1)C(C)(C)C)C(C)(C)C)(Oc1c(cccc1c1cccc(c1)c1cccc(c1O[W]12(Oc3c(cccc3c3cccc(c23)c2cccc(c2O1)C(C)(C)C)C(C)(C)C)=CC(C)(C)C)C(C)(C)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: 12.8904 ± 0.0008 Å
• b: 20.2444 ± 0.0013 Å
• c: 29.2372 ± 0.0018 Å
• α: 90°
• β: 100.799 ± 0.001°
• γ: 90°
• Cell volume: 7494.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No