Information card for entry 4071271

Structure parameters

• Common name: {BrZn[OC(=CH2)Mes](dmf)}2, (3b)
• Formula: C28 H40 Br2 N2 O4 Zn2
• Calculated formula: C28 H40 Br2 N2 O4 Zn2
• SMILES: C(N(C)C)=[O][Zn]1(Br)[O](C(=C)c3c(cc(C)cc3C)C)[Zn]([O]=CN(C)C)([O]1C(=C)c1c(cc(cc1C)C)C)Br
• Title of publication: Solid- and Solution-Phase Structures of Zinc Enolates of Amides and Ketones
• Authors of publication: Greco, Jeffrey F.; McNevin, Michael J.; Shoemaker, Richard K.; Hagadorn, John R.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1948
• a: 8.123 ± 0.004 Å
• b: 12.489 ± 0.006 Å
• c: 16.18 ± 0.007 Å
• α: 90°
• β: 101.256 ± 0.01°
• γ: 90°
• Cell volume: 1609.9 ± 1.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• 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: 0.147
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No