Information card for entry 4029740

Structure parameters

• Formula: C27 H53 N4 Na Zn
• Calculated formula: C27 H53 N4 Na Zn
• SMILES: [Na]12([N](CC[N]1(C)C)(C)C)[N](C)(C)c1c(cccc1)[Zn](C(C)(C)C)[N]12C(CCCC1(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: 16.1371 ± 0.0005 Å
• b: 17.2078 ± 0.0005 Å
• c: 21.6306 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6006.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No