Information card for entry 4089126

Structure parameters

• Formula: C21 H29 N O W
• Calculated formula: C21 H29 N O W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[W]162345([CH](C1)=[CH]6c1ccccc1)(CC)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: 18.35 ± 0.003 Å
• b: 7.8546 ± 0.0013 Å
• c: 14.176 ± 0.002 Å
• α: 90°
• β: 111.014 ± 0.007°
• γ: 90°
• Cell volume: 1907.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No