Information card for entry 4084077

Structure parameters

• Formula: C50 H62 N4 O2 Pd
• Calculated formula: C50 H62 N4 O2 Pd
• SMILES: [Pd]1(c2c(c3[n]1ccn3c1c(cccc1C(C)C)C(C)C)cccc2)(OC(=O)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Cyclometalated 2-Phenylimidazole Palladium Carbene Complexes in the Catalytic Suzuki‒Miyaura Cross-Coupling Reaction
• Authors of publication: Micksch, Maik; Tenne, Mario; Strassner, Thomas
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 3966
• a: 9.767 ± 0.0006 Å
• b: 13.108 ± 0.0017 Å
• c: 17.632 ± 0.003 Å
• α: 95.818 ± 0.012°
• β: 92.665 ± 0.01°
• γ: 90.906 ± 0.009°
• Cell volume: 2242.8 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No