Information card for entry 4078921

Structure parameters

• Formula: C54 H35 Cl2 F8 P3 Pd2
• Calculated formula: C54 H35 Cl2 F8 P3 Pd2
• SMILES: [Pd]123([Pd]([Cl]1)([P](c1c(F)c(F)c(F)c(F)c31)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c([P]2(c2ccccc2)c2ccccc2)c(F)c(F)c(F)c1F)Cl
• Title of publication: Preparation, Structure, and Reactivity of Dipalladium(I) Complexes Containing the Carbanion 2-C6F4PPh2: Coexistence of Distinct, Noninterconverting Head-to-Head [Dipalladium(0/II)] and Head-to-Tail [Dipalladium(I)] Species
• Authors of publication: Bhargava, Suresh K.; Privér, Steven H.; Willis, Anthony C.; Bennett, Martin A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5561
• a: 17.0645 ± 0.0006 Å
• b: 16.4054 ± 0.0006 Å
• c: 16.9043 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4732.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No