Information card for entry 4086841

Structure parameters

• Formula: C21 H35 N O2 W
• Calculated formula: C21 H35 N O2 W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[W]162345(C[CH]1=[C]6(C)C)(C(=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: 11.3415 ± 0.0005 Å
• b: 8.9764 ± 0.0004 Å
• c: 11.523 ± 0.0005 Å
• α: 90°
• β: 115.552 ± 0.002°
• γ: 90°
• Cell volume: 1058.37 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No