Information card for entry 4075809

Structure parameters

• Formula: C40 H30 Cl F3 N2 P2 Pd
• Calculated formula: C40 H30 Cl F3 N2 P2 Pd
• SMILES: [Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(F)nc(F)nc1F
• Title of publication: Catalytic C−C Coupling Reactions at Nickel by C−F Activation of a Pyrimidine in the Presence of a C−Cl Bond: The Crucial Role of Highly Reactive Fluoro Complexes
• Authors of publication: Steffen, Andreas; Sladek, Marianna I.; Braun, Thomas; Neumann, Beate; Stammler, Hans-Georg
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 16
• Pages of publication: 4057
• a: 15.858 ± 0.0001 Å
• b: 11.677 ± 0.0001 Å
• c: 20.038 ± 0.0002 Å
• α: 90°
• β: 110.995 ± 0.0006°
• γ: 90°
• Cell volume: 3464.18 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No