Information card for entry 4069832

Structure parameters

• Formula: C60 H84 Cl2 Fe4 O5 P4 Pd2
• Calculated formula: C60 H84 Cl2 Fe4 O5 P4 Pd2
• SMILES: [Pd]1([Cl][Pd]([Cl]1)([P](O)([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)C(C)(C)C)[P]([O-])([c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)C(C)(C)C)([P](O)([c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)C(C)(C)C)[P]([O-])([c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C(C)(C)C.C(OCC)C
• Title of publication: Application of Tautomerism of Ferrocenyl Secondary Phosphine Oxides in Suzuki−Miyaura Cross-Coupling Reactions
• Authors of publication: Jung, Lin-Ying; Tsai, Shih-Hung; Hong, Fung-E
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 6044
• a: 23.058 ± 0.003 Å
• b: 20.034 ± 0.002 Å
• c: 16.7798 ± 0.0018 Å
• α: 90°
• β: 124.311 ± 0.002°
• γ: 90°
• Cell volume: 6402.5 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No