Information card for entry 4123662

Structure parameters

• Formula: C49 H49 Cl N2 O2 W
• Calculated formula: C49 H49 Cl N2 O2 W
• SMILES: [W](Cl)(=O)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Oc1c(cccc1c1ccccc1)c1ccccc1)=CC(C)(C)c1ccccc1
• Title of publication: Cationic tungsten-oxo-alkylidene-N-heterocyclic carbene complexes: highly active olefin metathesis catalysts.
• Authors of publication: Schowner, Roman; Frey, Wolfgang; Buchmeiser, Michael R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6188 - 6191
• a: 11.7504 ± 0.0012 Å
• b: 21.999 ± 0.002 Å
• c: 16.676 ± 0.002 Å
• α: 90°
• β: 103.918 ± 0.003°
• γ: 90°
• Cell volume: 4184.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1311
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No