Information card for entry 1548753

Structure parameters

• Formula: C58.5 H81 Mg N4 Zn
• Calculated formula: C58.5 H81 Mg N4 Zn
• SMILES: [Zn]1(N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[Mg]1N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C.Cc1ccccc1.CCCCCC
• Title of publication: A combined experimental and computational study on the reaction of fluoroarenes with Mg-Mg, Mg-Zn, Mg-Al and Al-Zn bonds.
• Authors of publication: Bakewell, Clare; Ward, Bryan J.; White, Andrew J. P.; Crimmin, Mark R.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2348 - 2356
• a: 11.7887 ± 0.0007 Å
• b: 12.0703 ± 0.0006 Å
• c: 21.6822 ± 0.0007 Å
• α: 80.152 ± 0.003°
• β: 74.593 ± 0.004°
• γ: 66.945 ± 0.005°
• Cell volume: 2729 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No