Information card for entry 4114453

Structure parameters

• Formula: C18 H32 N O P W
• Calculated formula: C18 H32 N O P W
• SMILES: [W]12345([P](C)(C)C)([c]6([c]2(C)[c]5([c]1([c]46C)C)C)C)(N=O)[CH2]=[C]3=C(C)C
• Title of publication: Thermal Activation of Hydrocarbon C-H Bonds Initiated by a Tungsten Allyl Complex
• Authors of publication: Stephen H. K. Ng; Craig S. Adams; Trevor W. Hayton; Peter Legzdins; Brian O. Patrick
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15210 - 15223
• a: 9.1458 ± 0.0005 Å
• b: 13.65 ± 0.0007 Å
• c: 15.9576 ± 0.0009 Å
• α: 90°
• β: 98.724 ± 0.003°
• γ: 90°
• Cell volume: 1969.1 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No