Information card for entry 4074073

Structure parameters

• Formula: C51 H50 Cl2 F3 I N2 O4 P2 Pd S
• Calculated formula: C51 H50 Cl2 F3 I N2 O4 P2 Pd S
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(I)c1c(n([n+](c1C)c1ccccc1)CC)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.O
• Title of publication: Palladium(II) Pyrazolin-4-ylidenes: Remote N-Heterocyclic Carbene Complexes and Their Catalytic Application in Aqueous Suzuki−Miyaura Coupling
• Authors of publication: Han, Yuan; Huynh, Han Vinh; Tan, Geok Kheng
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 26
• Pages of publication: 6581
• a: 12.0615 ± 0.0005 Å
• b: 39.2897 ± 0.0018 Å
• c: 11.1728 ± 0.0005 Å
• α: 90°
• β: 100.801 ± 0.001°
• γ: 90°
• Cell volume: 5200.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 10
• 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: 0.0962
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No