Information card for entry 4107562

Structure parameters

• Formula: C19 H31 N O2 W
• Calculated formula: C19 H31 N O2 W
• SMILES: C1[CH]2=[CH]3CC(CC)(CC)O[W]4567123([c]1([c]7([c]6([c]5([c]41C)C)C)C)C)N=O
• Title of publication: Facile and Selective Aliphatic C-H Bond Activation at Ambient Temperatures Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCHMe)
• Authors of publication: Jenkins Y. K. Tsang; Miriam S. A. Buschhaus; Peter M. Graham; Christopher J. Semiao; Scott P. Semproni; Simon J. Kim; Peter Legzdins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 3652 - 3663
• a: 9.2125 ± 0.0008 Å
• b: 14.4236 ± 0.0012 Å
• c: 14.8434 ± 0.0003 Å
• α: 90°
• β: 107.809 ± 0.004°
• γ: 90°
• Cell volume: 1877.8 ± 0.2 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: 0.0309
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No