Information card for entry 4071270

Structure parameters

• Common name: {BrZn[OC(=CMe2)iPr](dmf)}2(benzene)2, (2b (benzene)2)
• Formula: C32 H52 Br2 N2 O4 Zn2
• Calculated formula: C32 H52 Br2 N2 O4 Zn2
• SMILES: C(N(C)C)=[O][Zn]1(Br)[O](C(=C(C)C)C(C)C)[Zn]([O]1C(=C(C)C)C(C)C)([O]=CN(C)C)Br.c1ccccc1.c1ccccc1
• 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: 11.7235 ± 0.0011 Å
• b: 9.287 ± 0.0008 Å
• c: 17.3462 ± 0.0015 Å
• α: 90°
• β: 96.592 ± 0.002°
• γ: 90°
• Cell volume: 1876.1 ± 0.3 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: 0.1715
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No