Information card for entry 4074684

Structure parameters

• Formula: C74 H92 F5 Fe2 I O4 P2 Pd
• Calculated formula: C74 H92 F5 Fe2 I O4 P2 Pd
• SMILES: [Pd](c1c(c(F)c(c(F)c1F)F)F)(I)([P]([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[c]8([cH]91)C1(OCCO1)c1ccccc1)(C1CCCCC1)C1CCCCC1)[P]([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[c]6([cH]7[cH]8[cH]91)C1(OCCO1)c1ccccc1)(C1CCCCC1)C1CCCCC1.CCCCCC
• Title of publication: 1,1'-P/O-Ferrocenyl Ligands in Palladium-Catalyzed Suzuki Coupling of Aryl Chlorides
• Authors of publication: Teo, Shihui; Weng, Zhiqiang; Hor, T. S. Andy
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1199 - 1205
• a: 11.4379 ± 0.0004 Å
• b: 17.5926 ± 0.0006 Å
• c: 18.4657 ± 0.0007 Å
• α: 75.977 ± 0.001°
• β: 76.18 ± 0.001°
• γ: 79.435 ± 0.001°
• Cell volume: 3469.4 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No