Information card for entry 4086844

Structure parameters

• Formula: C22 H35 N O3 W
• Calculated formula: C22 H35 N O3 W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[W]12345(C#[O])([C](C)(C)=[CH]1CC(=O)CC(C)(C)C)N=O)C)C)C)C
• Title of publication: Functionalization of Methane Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCMe2)
• Authors of publication: Baillie, Rhett A.; Patrick, Brian O.; Legzdins, Peter; Rosenfeld, Devon C.
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 9.5711 ± 0.0004 Å
• b: 9.6143 ± 0.0004 Å
• c: 24.3692 ± 0.0009 Å
• α: 90°
• β: 96.504 ± 0.001°
• γ: 90°
• Cell volume: 2228.01 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No