Information card for entry 4084076

Structure parameters

• Formula: C37 H45 Cl N4 Pd
• Calculated formula: C37 H45 Cl N4 Pd
• SMILES: [Pd]1(c2c(c3[n]1ccn3C)cccc2)(Cl)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(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: 11.946 ± 0.0017 Å
• b: 14.881 ± 0.005 Å
• c: 21.254 ± 0.005 Å
• α: 90°
• β: 114.357 ± 0.016°
• γ: 90°
• Cell volume: 3442 ± 1.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No