Information card for entry 4306672

Structure parameters

• Formula: C54 H72 N2 O4 W
• Calculated formula: C54 H72 N2 O4 W
• SMILES: [W]1(=Nc2c(cccc2C(C)C)C(C)C)(N(C2=C(C3=C1CCCCCC3)CCCCCC2)c1c(cccc1C(C)C)C(C)C)(Oc1ccc(OC)cc1)Oc1ccc(OC)cc1
• 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: 12.642 ± 0.004 Å
• b: 18.226 ± 0.005 Å
• c: 21.063 ± 0.006 Å
• α: 90°
• β: 101.976 ± 0.005°
• γ: 90°
• Cell volume: 4748 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No