Information card for entry 1516680

Structure parameters

• Formula: C34 H48 Cl I Mg N2 O5 Zn
• Calculated formula: C34 H48 Cl I Mg N2 O5 Zn
• SMILES: I[Zn]([O]1CCCC1)(c1c(cccc1)C#N)c1c(cccc1)C#[N][Mg](Cl)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Structural and reactivity insights in Mg‒Zn hybrid chemistry: Zn‒I exchange and Pd-catalysed cross-coupling applications of aromatic substrates
• Authors of publication: Bluemke, Tobias D.; Clegg, William; García-Alvarez, Pablo; Kennedy, Alan R.; Koszinowski, Konrad; McCall, Matthew D.; Russo, Luca; Hevia, Eva
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3552
• a: 16.1212 ± 0.0008 Å
• b: 9.5045 ± 0.0006 Å
• c: 24.1563 ± 0.0014 Å
• α: 90°
• β: 98.132 ± 0.005°
• γ: 90°
• Cell volume: 3664.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• 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: 0.0838
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No