Information card for entry 4089125

Structure parameters

• Formula: C20 H27 N O W
• Calculated formula: C20 H27 N O W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[W]162345(C[CH]1=[CH]6c1ccccc1)(C)N=O)C)C)C)C
• Title of publication: Selective Functionalization of a Variety of Hydrocarbon C(sp3)‒H Bonds Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCHPh)
• Authors of publication: Wakeham, Russell J.; Baillie, Rhett A.; Patrick, Brian O.; Legzdins, Peter; Rosenfeld, Devon C.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 36
• Journal issue: 1
• Pages of publication: 39
• a: 7.3713 ± 0.0009 Å
• b: 14.0596 ± 0.0017 Å
• c: 17.685 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1832.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0184
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No