Information card for entry 1548760

Structure parameters

• Formula: C65 H99 Al Mg N4
• Calculated formula: C59 H85 Al Mg N4
• SMILES: [Al]1([Mg]2N(C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)c2c(cccc2C(C)C)C(C)C)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)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: 21.9257 ± 0.0003 Å
• b: 15.7003 ± 0.0002 Å
• c: 37.0659 ± 0.0006 Å
• α: 90°
• β: 97.8995 ± 0.0014°
• γ: 90°
• Cell volume: 12638.5 ± 0.3 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: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No