Information card for entry 4072196

Structure parameters

• Formula: C28 H42 N2 O2 Zn
• Calculated formula: C28 H42 N2 O2 Zn
• SMILES: [Zn]1(OC(=C)c2c(cc(cc2C)C)C)(OC(=C)c2c(cc(cc2C)C)C)[N](C)(C)CC[N]1(C)C
• 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: 9.4749 ± 0.0003 Å
• b: 12.6708 ± 0.0003 Å
• c: 11.6753 ± 0.0003 Å
• α: 90°
• β: 98.468 ± 0.001°
• γ: 90°
• Cell volume: 1386.39 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No