Information card for entry 1548754

Structure parameters

• Formula: C81 H115 F3 Mg3 N6
• Calculated formula: C81 H115 F3 Mg3 N6
• SMILES: [Mg]12([F][Mg]3([F][Mg]4([F]1)N(C(=CC(=[N]4c1c(C)cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)N(C(=CC(=[N]3c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)N(C(=CC(=[N]2c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C.CCCCCC.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: 14.5708 ± 0.0008 Å
• b: 14.6964 ± 0.0008 Å
• c: 18.2421 ± 0.0007 Å
• α: 91.379 ± 0.004°
• β: 93.348 ± 0.004°
• γ: 91.651 ± 0.004°
• Cell volume: 3896.7 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No