Information card for entry 4114452

Structure parameters

• Formula: C21 H33 N O W
• Calculated formula: C21 H33 N O W
• SMILES: [W]123456([c]7([c]1([c]3([c]4([c]27C)C)C)C)C)([CH](=C(C)C[C@H]1CCCC[C@@H]61)C5)N=O.[W]123456([c]7([c]1([c]3([c]4([c]27C)C)C)C)C)([CH](=C(C)C[C@@H]1CCCC[C@H]61)C5)N=O
• 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: 14.8888 ± 0.001 Å
• b: 14.7065 ± 0.0009 Å
• c: 17.8503 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3908.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No