Information card for entry 4065482

Structure parameters

• Common name: [WO2Cl2(Idipp)] toluene solvate
• Formula: C34 H44 Cl2 N2 O2 W
• Calculated formula: C34 H44 Cl2 N2 O2 W
• SMILES: C(C)(C)c1c(c(C(C)C)ccc1)N1C(N(C=C1)c1c(C(C)C)cccc1C(C)C)=[W](Cl)(Cl)(=O)=O.Cc1ccccc1
• Title of publication: Tungsten(VI) N-Heterocyclic Carbene Complexes: Synthetic, Structural, and Computational Study
• Authors of publication: Dodds, Christopher A.; Spicer, Mark D.; Tuttle, Tell
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6262
• a: 10.4185 ± 0.0002 Å
• b: 21.8042 ± 0.0006 Å
• c: 15.8247 ± 0.0004 Å
• α: 90°
• β: 106.975 ± 0.002°
• γ: 90°
• Cell volume: 3438.23 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No