Information card for entry 4071481

Structure parameters

• Formula: C52 H70 N4 Na2 Zn2
• Calculated formula: C52 H70 N4 Na2 Zn2
• SMILES: [Zn]12(C(C)(C)C)[C]3(#Cc4ccccc4)[Na]45([N](C)(C)CC[N]4(C)C)[C]1(#Cc1ccccc1)[Zn]1(C(C)(C)C)[C]5(#Cc4ccccc4)[Na]43([N](C)(C)CC[N]4(C)C)[C]21#Cc1ccccc1
• Title of publication: Synthesis, Structural Authentication, and Structurally Defined Metalation Reactions of Lithium and Sodium DA-Zincate Bases (DA = diisopropylamide) with Phenylacetylene†
• Authors of publication: Clegg, William; García-Álvarez, Joaquín; García-Álvarez, Pablo; Graham, David V.; Harrington, Ross W.; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.; Russo, Luca
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2654
• a: 22.42 ± 0.003 Å
• b: 22.883 ± 0.003 Å
• c: 41.069 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21070 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No