Information card for entry 4074984

Structure parameters

• Formula: C34 H58 N4 Na2 O2
• Calculated formula: C34 H58 N4 Na2 O2
• SMILES: [Na]12([N](C)(C)CC[N]1(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: 12.4277 ± 0.0009 Å
• b: 17.2432 ± 0.0012 Å
• c: 8.6138 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1845.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No