Information card for entry 7107346

Structure parameters

• Formula: C40 H70 N8 Zn3
• Calculated formula: C40 H70 N8 Zn3
• SMILES: c1c[n](cc[n]1[Zn](C(C)(C)C)([n]1cc[n](cc1)[Zn](C(C)(C)C)([n]1ccncc1)C(C)(C)C)C(C)(C)C)[Zn](C(C)(C)C)([n]1ccncc1)C(C)(C)C
• Title of publication: New lithium-zincate approaches for the selective functionalisation of pyrazine: direct dideprotozincation vs. nucleophilic alkylation
• Authors of publication: Sharon E. Baillie; Victoria L. Blair; David C. Blakemore; Duncan Hay; Alan R. Kennedy; David C. Pryde; Eva Hevia
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1985
• a: 27.469 ± 0.002 Å
• b: 12.6321 ± 0.0005 Å
• c: 16.5424 ± 0.0011 Å
• α: 90°
• β: 125.028 ± 0.01°
• γ: 90°
• Cell volume: 4700.4 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No