Information card for entry 4074983

Structure parameters

• Formula: C64 H102 Mg2 N4 Na2 O4
• Calculated formula: C64 H102 Mg2 N4 Na2 O4
• SMILES: [Mg]12([O](C(=C)c3c(cc(cc3C)C)C)[Mg]3([O](C(=C)c4c(cc(cc4C)C)C)[Na]4([N](C)(C)CC[N]4(C)C)[CH2]3CCC)[O]2C(=C)c2c(cc(cc2C)C)C)[O](C(=C)c2c(cc(cc2C)C)C)[Na]2([N](C)(C)CC[N]2(C)C)[CH2]1CCC
• 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: 13.7845 ± 0.0003 Å
• b: 21.4772 ± 0.0006 Å
• c: 22.3609 ± 0.0004 Å
• α: 90°
• β: 92.42 ± 0.001°
• γ: 90°
• Cell volume: 6614.1 ± 0.3 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1589
• Residual factor for significantly intense reflections: 0.1238
• Weighted residual factors for significantly intense reflections: 0.3381
• Weighted residual factors for all reflections included in the refinement: 0.3601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No