Information card for entry 4029739

Structure parameters

• Formula: C82 H164 N13 Na3 Zn4
• Calculated formula: C82 H164 N13 Na3 Zn4
• SMILES: [Zn](C(C)(C)C)(c1c([N](C)(C)[Na]2[N](CC[N]2(C)C)(C)C)cccc1)c1c(N(C)C)cccc1.[Zn](C(C)(C)C)(c1c(N(C)C)cccc1)c1c([N](C)(C)[Na]2[N](CC[N]2(C)C)(C)C)cccc1.[Na]12([N](CC[N]1(C)C)(C)C)[N](CC[N]2(C)C)(C)C.[Zn](C(C)(C)C)(C(C)(C)C)[N]([Zn](C(C)(C)C)C(C)(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: 9.3229 ± 0.0002 Å
• b: 20.0052 ± 0.0004 Å
• c: 26.2813 ± 0.0006 Å
• α: 86.732 ± 0.002°
• β: 82.721 ± 0.002°
• γ: 87.247 ± 0.002°
• Cell volume: 4850.1 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No