Information card for entry 4087271

Structure parameters

• Formula: C38 H16 F10 N2 Pd Zn
• Calculated formula: C38 H16 F10 N2 Pd Zn
• SMILES: [Pd]123([Zn]([c]42cccc2c4c4[n]1cccc4cc2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[n]1c2c4c3cccc4ccc2ccc1
• Title of publication: A Heterobimetallic Pd‒Zn Complex: Study of a d8‒d10 Bond in Solid State, in Solution, and in Silico
• Authors of publication: Oeschger, Raphael J.; Chen, Peter
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1465
• a: 11.5966 ± 0.0004 Å
• b: 39.7673 ± 0.0015 Å
• c: 13.4976 ± 0.0005 Å
• α: 90°
• β: 102.258 ± 0.001°
• γ: 90°
• Cell volume: 6082.7 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No