Information card for entry 4078922

Structure parameters

• Formula: C61 H44 F8 I P3 Pd2
• Calculated formula: C61 H44 F8 I P3 Pd2
• SMILES: [I]1[Pd]23([Pd]1([P](c1c3c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c([P]2(c2ccccc2)c2ccccc2)c(F)c(F)c(F)c1F)C.c1ccccc1
• 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: 18.0043 ± 0.0004 Å
• b: 17.8269 ± 0.0005 Å
• c: 18.876 ± 0.0005 Å
• α: 90°
• β: 94.7219 ± 0.0017°
• γ: 90°
• Cell volume: 6037.9 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No