Information card for entry 4064136

Structure parameters

• Common name: [(tBuPCO)u-PdCl(u-Cl)]2
• Chemical name: (3)
• Formula: C48 H74 Cl4 O2 P2 Pd2
• Calculated formula: C48 H74 Cl4 O2 P2 Pd2
• SMILES: [P](C(C)(C)C)(C(C)(C)C)([Pd]1(Cl)[Cl][Pd]([P](Cc2cccc(c2)COC)(C(C)(C)C)C(C)(C)C)([Cl]1)Cl)Cc1cccc(c1)COC.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Syntheses and Characterization of Palladium Complexes with a Hemilabile “PCO” Pincer Ligand
• Authors of publication: Fulmer, Gregory R.; Kaminsky, Werner; Kemp, Richard A.; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1627
• a: 8.3425 ± 0.0002 Å
• b: 18.9197 ± 0.0005 Å
• c: 15.7363 ± 0.0005 Å
• α: 90°
• β: 94.9595 ± 0.0009°
• γ: 90°
• Cell volume: 2474.48 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No