Information card for entry 4107565

Structure parameters

• Formula: C21 H29 N O W
• Calculated formula: C21 H29 N O W
• SMILES: [CH2]1=[CH]2C(C)[W]345612(Cc1ccccc1)([c]1([c]6([c]5([c]4([c]31C)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: 8.7093 ± 0.0003 Å
• b: 13.8379 ± 0.0005 Å
• c: 15.7822 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1902.05 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No