Information card for entry 1559817

Structure parameters

• Formula: C59 H46 B F21 Mg N2
• Calculated formula: C59 H46 B F21 Mg N2
• SMILES: [Mg]12([F]c3c([F]1)c(F)c(F)c(F)c3[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)([F]c1ccccc1)[N](c1c(C(C)C)cccc1C(C)C)=C(C=C(N2c1c(C(C)C)cccc1C(C)C)C)C
• 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: 11.5844 ± 0.0005 Å
• b: 12.7186 ± 0.0005 Å
• c: 19.132 ± 0.0007 Å
• α: 86.186 ± 0.003°
• β: 77.9 ± 0.003°
• γ: 80.916 ± 0.003°
• Cell volume: 2720.03 ± 0.19 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No