Information card for entry 4073758

Structure parameters

• Formula: C42 H50 N4 Pd
• Calculated formula: C42 H50 N4 Pd
• SMILES: C12=[Pd]3(c4c(c(ccc4)C(C)C)N2CCN1c1c3cccc1C(C)C)=C1N(CCN1c1ccccc1C(C)C)c1ccccc1C(C)C
• Title of publication: Cyclometalated and Alkoxyphenyl-Substituted Palladium Imidazolin-2-ylidene Complexes. Synthetic, Structural, and Catalytic Studies
• Authors of publication: Stylianides, Neoklis; Danopoulos, Andreas A.; Pugh, David; Hancock, Fred; Zanotti-Gerosa, Antonio
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5627
• a: 10.063 ± 0.002 Å
• b: 12.528 ± 0.002 Å
• c: 14.84 ± 0.003 Å
• α: 71.63 ± 0.03°
• β: 86.25 ± 0.03°
• γ: 89.04 ± 0.03°
• Cell volume: 1771.7 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No