Information card for entry 4072194

Structure parameters

• Formula: C62 H90 Li2 N2 O4 Zn
• Calculated formula: C62 H90 Li2 N2 O4 Zn
• Title of publication: Metalation of 2,4,6-Trimethylacetophenone Using Organozinc Reagents: The Role of the Base in Determining Composition and Structure of the Developing Enolate
• Authors of publication: Armstrong, David R.; Drummond, Allison M.; Balloch, Liam; Graham, David V.; Hevia, Eva; Kennedy, Alan R.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 5860
• a: 20.948 ± 0.005 Å
• b: 20.964 ± 0.005 Å
• c: 27.849 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12230 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No