Information card for entry 4107563

Structure parameters

• Formula: C18 H27 N O W
• Calculated formula: C18 H27 N O W
• SMILES: C1[CH]2=[CH]3CC(=C(C)[W]4567123([c]1([c]4([c]5([c]6([c]71C)C)C)C)C)N=O)C
• 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: 10.2949 ± 0.0009 Å
• b: 12.0055 ± 0.0013 Å
• c: 13.5878 ± 0.0014 Å
• α: 90°
• β: 98.512 ± 0.005°
• γ: 90°
• Cell volume: 1660.9 ± 0.3 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: 0.0215
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No