Information card for entry 4074981

Structure parameters

• Formula: C78 H110 Mg2 N4 Na2 O6
• Calculated formula: C78 H110 Mg2 N4 Na2 O6
• SMILES: C[N]1(C)CC[N](C)(C)[Na]21[O](C(=C)c1c(cc(cc1C)C)C)[Mg]1([O]2C(=C)c2c(cc(cc2C)C)C)[O](C(=C)c2c(cc(cc2C)C)C)[Mg]2([O]1C(=C)c1c(cc(cc1C)C)C)[O](C(=C)c1c(cc(cc1C)C)C)[Na]1([N](C)(C)CC[N]1(C)C)[O]2C(=C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and Characterization of New Mixed-Metal Sodium−Magnesium Enolates Derived from 2,4,6-Trimethylacetophenone†
• Authors of publication: Hevia, Eva; Henderson, Kenneth W.; Kennedy, Alan R.; Mulvey, Robert E.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1778
• a: 16.7554 ± 0.0003 Å
• b: 20.1829 ± 0.0003 Å
• c: 23.4641 ± 0.0003 Å
• α: 90°
• β: 98.688 ± 0.001°
• γ: 90°
• Cell volume: 7843.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1289
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No