Information card for entry 4070645

Structure parameters

• Formula: C20 H25 N O5 W
• Calculated formula: C20 H25 N O5 W
• SMILES: [W]123([N](C)=[C]1(C)c1ccccc1)(C#[O])(OC(=CC(=[O]2)C)C)OC(=CC(=[O]3)C)C
• Title of publication: Reduction of π-Bound Nitriles to π-Bound Imines in a Tungsten(II) Bis(acetylacetonate) Coordination Sphere
• Authors of publication: Jackson, Andrew B.; Khosla, Chetna; Gaskins, Helen E.; White, Peter S.; Templeton, Joseph L.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1322
• a: 8.3192 ± 0.0003 Å
• b: 14.2955 ± 0.0004 Å
• c: 17.0591 ± 0.0006 Å
• α: 90°
• β: 92.92°
• γ: 90°
• Cell volume: 2026.16 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No