Information card for entry 4071267

Structure parameters

• Common name: {BrZn[CH2C(O)NEt2](thf)}2, (1a)
• Formula: C20 H40 Br2 N2 O4 Zn2
• Calculated formula: C20 H40 Br2 N2 O4 Zn2
• SMILES: Br[Zn@]1(CC(N(CC)CC)=[O][Zn@](CC(N(CC)CC)=[O]1)([O]1CCCC1)Br)[O]1CCCC1
• 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: 10.687 ± 0.0005 Å
• b: 8.8254 ± 0.0004 Å
• c: 14.8247 ± 0.0007 Å
• α: 90°
• β: 99.537 ± 0.001°
• γ: 90°
• Cell volume: 1378.9 ± 0.11 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No