Information card for entry 4074685

Structure parameters

• Formula: C56 H70 F5 Fe2 I O4 P2 Pd
• Calculated formula: C56 H70 F5 Fe2 I O4 P2 Pd
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[Pd](I)([P]([c]12[cH]3[cH]4[Fe]5678913([cH]1[cH]5[cH]6[cH]7[c]81C1OCCO1)[cH]2[cH]49)(C1CCCCC1)C1CCCCC1)[P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C1OCCO1)(C1CCCCC1)C1CCCCC1
• 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: 17.996 ± 0.0015 Å
• b: 19.5414 ± 0.0015 Å
• c: 17.0394 ± 0.0015 Å
• α: 90°
• β: 114.753 ± 0.002°
• γ: 90°
• Cell volume: 5441.6 ± 0.8 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No