Information card for entry 4029738

Structure parameters

• Formula: C28 H52 N6 Na2
• Calculated formula: C28 H52 N6 Na2
• SMILES: [Na]123([c]45ccccc4[N](C)(C)[Na]45([c]52c(cccc5)[N]3(C)C)[N](CC[N]4(C)C)(C)C)[N](CC[N]1(C)C)(C)C
• Title of publication: Meta-metallation of N,N-dimethylaniline: Contrasting direct sodium-mediated zincation with indirect sodiation-dialkylzinc co-complexation.
• Authors of publication: Armstrong, David R.; Balloch, Liam; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.; O'Hara, Charles T; Robertson, Stuart D.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2011
• Journal volume: 7
• Pages of publication: 1234 - 1248
• a: 8.806 ± 0.0009 Å
• b: 17.5089 ± 0.0012 Å
• c: 11.1635 ± 0.0011 Å
• α: 90°
• β: 111.693 ± 0.012°
• γ: 90°
• Cell volume: 1599.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No