Information card for entry 4071269

Structure parameters

• Common name: {BrZn[CH2C(O)NEt2](4-t-Bu-py)}2, (1c)
• Formula: C30 H50 Br2 N4 O2 Zn2
• Calculated formula: C30 H50 Br2 N4 O2 Zn2
• SMILES: [n]1(ccc(cc1)C(C)(C)C)[Zn@@]1(Br)CC(N(CC)CC)=[O][Zn@@](CC(N(CC)CC)=[O]1)([n]1ccc(cc1)C(C)(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: 7.8297 ± 0.0007 Å
• b: 10.2172 ± 0.0009 Å
• c: 21.8335 ± 0.0019 Å
• α: 90°
• β: 95.325 ± 0.002°
• γ: 90°
• Cell volume: 1739.1 ± 0.3 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.122
• 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: No
• Has Fobs: No