Information card for entry 1556697

Structure parameters

• Formula: C43 H45 Br2 N5 Pd
• Calculated formula: C43 H45 Br2 N5 Pd
• SMILES: [Pd]12([n]3c(N4C=1N(c1ccccc41)c1c(cccc1C(C)C)C(C)C)cccc3N1c3ccccc3N(C=21)c1c(cccc1C(C)C)C(C)C)Br.[Br-]
• 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: 20.957 ± 0.005 Å
• b: 8.1726 ± 0.0017 Å
• c: 22.929 ± 0.005 Å
• α: 90°
• β: 106.623 ± 0.003°
• γ: 90°
• Cell volume: 3763 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.1029
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No