Information card for entry 4089127

Structure parameters

• Formula: C22 H31 N O W
• Calculated formula: C22 H31 N O W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[W]162345(C[CH]1=[CH]6c1ccccc1)(CCC)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: 30.0228 ± 0.0017 Å
• b: 8.4024 ± 0.0005 Å
• c: 16.0128 ± 0.0009 Å
• α: 90°
• β: 99.646 ± 0.002°
• γ: 90°
• Cell volume: 3982.3 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No