Information card for entry 1559818

Structure parameters

• Formula: C65 H58 B Br F20 Mg N2
• Calculated formula: C65 H58 B Br F20 Mg N2
• SMILES: [Br]([Mg]1N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Magnesium-halobenzene bonding: mapping the halogen sigma-hole with a Lewis-acidic complex.
• Authors of publication: Friedrich, Alexander; Pahl, Jürgen; Eyselein, Jonathan; Langer, Jens; van Eikema Hommes, Nico; Görling, Andreas; Harder, Sjoerd
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2410 - 2418
• a: 18.6127 ± 0.0003 Å
• b: 17.9643 ± 0.0002 Å
• c: 18.7424 ± 0.0003 Å
• α: 90°
• β: 102.994 ± 0.0014°
• γ: 90°
• Cell volume: 6106.32 ± 0.16 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 7
• 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: 0.0321
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No