Information card for entry 4306673

Structure parameters

• Formula: C42 H60 Cl3 F3 N2 O3 S W
• Calculated formula: C42 H60 Cl3 F3 N2 O3 S W
• SMILES: [W]1(Cl)(OS(=O)(=O)C(F)(F)F)(=Nc2c(cccc2C(C)C)C(C)C)N(C2=C(C3=C1CCCCCC3)CCCCCC2)c1c(cccc1C(C)C)C(C)C.ClCCl
• Title of publication: Carbonyl Olefination Using Readily Prepared Tungsten Metallacycles
• Authors of publication: Kapil S. Lokare; Aaron L. Odom
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11191 - 11196
• a: 12.5476 ± 0.0015 Å
• b: 18.636 ± 0.002 Å
• c: 18.746 ± 0.002 Å
• α: 90°
• β: 91.33 ± 0.002°
• γ: 90°
• Cell volume: 4382.3 ± 0.8 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 8
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No