Information card for entry 1548756

Structure parameters

• Formula: C59 H84 Mg N6 Zn
• Calculated formula: C59 H84 Mg N6 Zn
• SMILES: [Zn]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C1=[N]([Mg]2(N(C(=CC(=[N]2c2c(cc(cc2C)C)C)C)C)c2c(cc(cc2C)C)C)N1C(C)C)C(C)C
• 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: 10.18598 ± 0.00012 Å
• b: 24.1833 ± 0.0003 Å
• c: 23.1663 ± 0.0003 Å
• α: 90°
• β: 99.0832 ± 0.0012°
• γ: 90°
• Cell volume: 5635.01 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No