Information card for entry 1556698

Structure parameters

• Formula: C50 H60 Br2 Mg N8
• Calculated formula: C50 H60 Br2 Mg N8
• SMILES: [Mg]12(Br)(Br)([n]3c(N4C=1N(CC4)c1c(cccc1C(C)C)C(C)C)cccc3N1CCN(C=21)c1c(cccc1C(C)C)C(C)C)[n]1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Transmetalation from Magnesium-NHCs-Convenient Synthesis of Chelating pi-Acidic NHC Complexes
• Authors of publication: Messelberger, J.; Grunwald, A.; Stegner, P.; Senft, L.; Heinemann, F.W.; Munz, D.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 65
• a: 19.086 ± 0.0008 Å
• b: 12.8472 ± 0.0006 Å
• c: 20.6882 ± 0.0008 Å
• α: 90°
• β: 111.643 ± 0.001°
• γ: 90°
• Cell volume: 4715.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No